02488nas a2200265 4500008004100000022001400041245020700055210006900262260007300331300001200404490000800416520142000424653002101844653003601865653002101901653001701922653002401939653002601963653002901989653001402018653001202032100002702044700001902071856013202090 2009 eng d a1387-181100aDependence of Si-29 NMR chemical shielding properties of precursor silicate species, Q(0) on its local structure at the pre-nucleation stages of zeolite synthesis - a DFT based computational correlation0 aDependence of Si29 NMR chemical shielding properties of precurso aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcJUN a105-1130 v1223 a

The exploration for new zeolite structures with tailored framework architectures for enhanced catalytic applications requires the knowledge about their nucleation and crystallization at molecular level. Nuclear magnetic resonance (NMR) is one of the most widely tried techniques to understand this. However, by NMR, it is difficult to accurately assign the molecular level precursor silicate structures at the pre-nucleation stages of zeolite synthesis. Hence, understanding the chemical shielding of such precursor molecules using quantum mechanical (QM) computations is extremely useful. Alkali is a fundamental component in the alkali based hydrothermal zeolite synthesis and its nature plays a major role. In the present report, we attempt to understand the differences in the local structure of the primary building block such as Si(OH)(4) (Q(0) silicate species) due to the associated alkali and their influence on NMR chemical shielding properties. Present work reports the calculation of Si-29 NMIR isotropic chemical shifts of T species with different cations such as Na, K and Ca using density functional theory (DFT). Results of natural bonding orbital (NBO) analysis, Perturbation theory energy analysis and electron density iso-surfaces were employed to obtain a deeper insight about their influence on the chemical shielding and on zeolite synthesis. (C) 2009 Elsevier Inc. All rights reserved.

10aAb initio method10aDensity Functional Theory (DFT)10aElectron density10aNBO analysis10aPerturbation theory10aQ(0) silicate species10aSi-29 NMR chemical shift10asynthesis10azeolite1 aSelvaraj, Kaliaperumal1 aKurian, Reshmi uhttps://library.ncl.res.in/content/dependence-si-29-nmr-chemical-shielding-properties-precursor-silicate-species-q0-its-local-001159nas a2200169 4500008004100000022001400041245010400055210006900159260008400228300001400312490000700326520046200333100001900795700002700814700002100841856012700862 2010 eng d a0366-702200aConvenient approach to the synthesis of different types of schiff's bases and their metal complexes0 aConvenient approach to the synthesis of different types of schif a1-5 KANDA-SURUGADAI CHIYODA-KU, TOKYO, 101-8307, JAPANbCHEMICAL SOC JAPANcOCT a1078-10790 v393 a

Various metal complexes derived from different Schiff bases are conveniently prepared using solvent-free condensation reactions in one-pot synthesis, resulting in significantly enhanced yields Initial calorimetric studies, and/or TGA of reaction mixtures, led to better optimization of reaction conditions The ligands like mines, hydrazones, semicarbazones, and nitrones are also synthesized by this method, thus this process is general and expedient

1 aPradhan, Kiran1 aSelvaraj, Kaliaperumal1 aNanda, Ashis, K. uhttps://library.ncl.res.in/content/convenient-approach-synthesis-different-types-schiffs-bases-and-their-metal-complexes-001985nas a2200205 4500008004100000022001400041245015400055210006900209260007300278300001000351490000800361520116700369653001701536653002001553653002501573653001501598653001201613100002701625856012701652 2010 eng d a1387-181100aTransformation of chemically fine tuned zeolite A precursor into dense lithium aluminosilicates - a comprehensive phase evolution and sintering study0 aTransformation of chemically fine tuned zeolite A precursor into aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcNOV a82-890 v1353 a

Beyond their conventional revelation as catalysts, zeolites are being perceived as more challenging materials for modern applications. Thermal recrystallization of zeolite precursors is an efficient method for the preparation of dense aluminosilicate ceramics. However, factors viz., nature of the precursor and the way of firing it etc., influence the product quality. The present report is a systematic and detailed account of a phase transformation of Li modified zeolite A precursor using powder X-ray diffraction (PXRD), thermogravimetry (TG), differential thermal analysis (DTA), scanning electron micrographs (SEM), atomic absorption spectroscopy (MS), energy dispersive X-ray (EDX) and density measurement techniques. It involves an amorphisation followed by a recrystallization into lithium aluminosilicate (LAS). A comprehensive correlation of PXRD, TG/DTA, SEM, EDX and density data explains the complexity of high temperature phase transition (25-1200 degrees C). A qualitative phase analysis revealed the mediation of formation of LAS ceramic, beta-spodumene by few satellite transitions of SiO(2). (C) 2010 Elsevier Inc. All rights reserved.

10aLAS silicate10aPhase evolution10aPhase transformation10aPowder XRD10azeolite1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/transformation-chemically-fine-tuned-zeolite-precursor-dense-lithium-aluminosilicates-001996nas a2200277 4500008004100000022001400041245012500055210006900180260009400249300001400343490000700357520097500364653002301339653002201362653002501384653001201409653002201421100002801443700002001471700001801491700001901509700001601528700001801544700002701562856012901589 2011 eng d a1684-531500aBiogenic synthesis of silver nanoparticles using nicotiana tobaccum leaf extract and study of their antibacterial effect0 aBiogenic synthesis of silver nanoparticles using nicotiana tobac aP O BOX 5170-00200 NAIROBI, VICTORIA ISLAND, LAGOS 73023, NIGERIAbACADEMIC JOURNALScAUG a8122-81300 v103 a

A green synthesis of silver nanoparticle was carried out using tobacco leaf extract. Synthesized nanoparticles were characterized using UV-Vis absorption spectroscopy, TEM, EDAX, FT-IR and photoluminescence study, respectively. UV-Vis absorption spectroscopy of prepared silver colloidal solution showed absorption maxima at 418 nm. Excitation maximum and emission maximum obtained from photoluminescence study were found at 414 and 576 nm, respectively. TEM analysis showed average particle size of 8 nm, while SAED pattern confirmed the crystalline nature of synthesized nanoparticles. FT-IR analysis indicated the involvement of carboxyl (-C = O), hydroxyl (-OH) and amine (-NH) functional groups of tobacco leaf extract in preparation of silver nanoparticles. EDAX analysis showed proportion of silver (54.55%) among other elements in nanoparticle. Pseudomonas aeruginosa and Escherichia coli DH5 alpha showed highest sensitivity towards silver nanoparticles.

10aFT-IR spectroscopy10aphotoluminescence10asilver nanoparticles10aTobacco10aUV-Vis absorption1 aPrasad, Kumar, Suranjit1 aPathak, Darshit1 aPatel, Ankita1 aDalwadi, Palak1 aPrasad, Ram1 aPatel, Pradip1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/biogenic-synthesis-silver-nanoparticles-using-nicotiana-tobaccum-leaf-extract-and-study-002522nas a2200265 4500008004100000022001400041245007700055210006900132260007300201300001200274490000800286520164000294653001601934653000901950653001001959653001401969653002701983653002902010100002802039700001802067700001802085700001802103700002702121856010802148 2013 eng d a0927-776500aBiosynthesis of Se nanoparticles and its effect on UV-induced DNA damage0 aBiosynthesis of Se nanoparticles and its effect on UVinduced DNA aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcMAR a261-2660 v1033 a

This paper reports, an environmentally benign procedure of synthesis and characterizations of selenium nanoparticles and their protective effect against UV-induced DNA damage activities. An aqueous leaf extract of lemon plant was used as a precursor for synthesis of colloidal selenium nanoparticles. Resulting nanoparticles were characterized using UV-vis spectrophotometer, photoluminescence, TEM, EDAX, FT-IR and XRD, respectively. Selenium colloidal solution exhibited an absorption maximum at 395 nm and produced an emission maximum at 525 nm. Transmission electron microscopy followed by selected area electron diffraction pattern analysis indicated the formation of spherical, polydispersed, crystalline, selenium nanoparticles of diameter ranging from (similar to 60 to 80 nm). X-ray diffraction studies showed the formation of 111, 2 0 0 and 220 planes of face-centered cubic (fcc) selenium. EDAX analysis confirmed the presence of selenium in nanosphere. Fourier transformed infrared spectroscopic investigation reveled the involvement of carboxyl (-C=0), hydroxyl (-OH), amine (-NH) functional group of lemon plant extract in preparation of selenium nano particles. MU assay as well single cell gel electrophoresis assay or comet assay revealed that synthesized selenium nanoparticles, caused less cell death of lymphocytes and prevented DNA damage, when cells were exposed to UVB. The fluorescent property of selenium nanopartides can be used as diagnostic agent. Further, their anti DNA damaging property can be investigated as a chemotherapeutic agent in cancer therapy. (C) 2012 Elsevier B.V. All rights reserved.

10aComet assay10aEDAX10aFT-IR10aMTT assay10aSelenium nanoparticles10aUV-vis spectrophotometer1 aPrasad, Kumar, Suranjit1 aPatel, Hirnee1 aPatel, Tirtha1 aPatel, Khusbu1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/biosynthesis-se-nanoparticles-and-its-effect-uv-induced-dna-damage-002041nas a2200241 4500008004100000022001400041245009800055210006900153260014100222300001200363490000700375520108300382653002801465653002801493653001401521653001301535100002001548700002701568700002701595700003001622700002701652856012001679 2013 eng d a1516-143900aNovel vanadium n-propylamino phosphate catalyst: synthesis, characterization and applications0 aNovel vanadium npropylamino phosphate catalyst synthesis charact aLABORATORIA DE MATERIAIS VITREOS, CAIXA POSTAL 676, SAO CARLOS, 13565-905SP, BRAZILbUNIV FED SAO CARLOS, DEPT ENGENHARIA MATERIALScJAN a181-1890 v163 a

A novel, lamellar type Vanadium n-propylamino phosphate catalyst is synthesized and characterized by using various physicochemical techniques such as Powder X-ray diffraction, Scanning electron microscopy/Energy dispersive X-ray analysis, Thermogravimetry/Differential thermal analysis, Fourier transform Infrared analysis, Electron spin resonance spectroscopy, Ultraviolet - Visible Diffuse reflectance spectroscopy, X-ray Photoelectron spectroscopy, P-31 Magic angle spinning Nuclear Magnetic Resonance spectroscopy and Catalytic applications toward Octahydroquinazolinone synthesis. It is found that the n-propylamine is present as sandwich between Vanadyl phosphate layers. Most of the Vanadium is present as V4+ ions in tetrahedral co-ordination. Vanadium n-propylamino phosphate catalyses Octahydroquinazolinone synthesis more effeciently and the optimum conditions required for Octahydroquinazolinone synthesis are, Benzaldehyde (2 mmol), Dimedone (2 mmol), Urea (4 mmol), Methanol + Water (1:1, 5 mL) and Catalyst (0.05 g). A plausible mechanism is also proposed.

10an-propylamino phosphate10aoctahydroquinazolinones10asynthesis10aVanadium1 aAnumula, Rajini1 aNookaraju, Muralasetti1 aSelvaraj, Kaliaperumal1 aReddy, Ingala, Ajit Kumar1 aNarayanan, Venkatathri uhttps://library.ncl.res.in/content/novel-vanadium-n-propylamino-phosphate-catalyst-synthesis-characterization-and-001662nas a2200229 4500008004100000022001400041245011500055210006900170260007900239300001200318490000800330520080900338653001301147653001601160653000901176653001401185653002701199653002201226100002801248700002701276856012901303 2014 eng d a0163-498400aBiogenic synthesis of selenium nanoparticles and their effect on as(III)-induced toxicity on human lymphocytes0 aBiogenic synthesis of selenium nanoparticles and their effect on a999 RIVERVIEW DRIVE SUITE 208, TOTOWA, NJ 07512 USAbHUMANA PRESS INCcMAR a275-2830 v1573 a

{A bioreductive capacity of a plant, Terminalia arjuna leaf extract, was utilized for preparation of selenium nanoparticles. The leaf extract worked as good capping as well as stabilizing agent and facilitated the formation of stable colloidal nanoparticles. Resulting nanoparticles were characterized using UV-Vis spectrophotometer, transmission electron microscopy (TEM), energy dispersive X-ray analysis (EDAX), Fourier transform infrared spectroscopy (FT-IR), and X-ray diffraction analysis (XRD), respectively. The colloidal solution showed the absorption maximum at 390 nm while TEM and selected area electron diffraction (SAED) indicated the formation of polydispersed, crystalline selenium nanoparticles of size raging from 10 to 80 nm. FT-IR analysis suggested the involvement of O-H, N-H

10aArsenite10aComet assay10aEDAX10aMTT assay10aSelenium nanoparticles10aTerminalia arjuna1 aPrasad, Kumar, Suranjit1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/biogenic-synthesis-selenium-nanoparticles-and-their-effect-asiii-induced-toxicity-human-001569nas a2200229 4500008004100000022001400041245011900055210006900174260007300243300001200316490000800328520071000336653001401046653001301060653002301073653001301096653002801109100002801137700001601165700002701181856013101208 2014 eng d a0304-389400aDefluoridation using biomimetically synthesized nano zirconium chitosan composite: kinetic and equilibrium studies0 aDefluoridation using biomimetically synthesized nano zirconium c aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcJUL a232-2400 v2763 a

{The present study reports a novel approach for synthesis of Zr nanoparticles using aqueous extract of Aloe vera. Resulting nanoparticles were embedded into chitosan biopolymer and termed as CNZr composite. The composite was subjected to detailed adsorption studies for removal of fluoride from aqueous solution. The synthesized Zr nanoparticles showed UV-vis absorption peak at 420 nm. TEM result showed the formation of polydispersed, nanoparticles ranging from 18 nm to 42 nm. SAED and XRD analysis suggested an fcc (face centered cubic) Zr crystallites. EDAX analysis suggested that Zr was an integral component of synthesized nanoparticles. FT-IR study indicated that functional group like -NH

10aAloe vera10aChitosan10aFT-IR spectroscopy10aSorption10aZirconium nanoparticles1 aPrasad, Kumar, Suranjit1 aAmin, Yesha1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/defluoridation-using-biomimetically-synthesized-nano-zirconium-chitosan-composite-kinetic-001904nas a2200241 4500008004100000022001400041245013700055210006900192260007300261300001400334490000800348520100900356653001501365653001301380653001301393653002301406653001301429653001801442100002801460700001801488700002701506856012901533 2014 eng d a0169-433200aSynthesis of green nano iron particles (GnIP) and their application in adsorptive removal of As(III) and As(V) from aqueous solution0 aSynthesis of green nano iron particles GnIP and their applicatio aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcOCT a1052-10590 v3173 a

{The present study reports a new approach to synthesise nano iron particles using leaf extract of Mint (Mentha spicata L.) plant. The synthesised GnIPs were subjected to detailed adsorption studies for removal of arsenite and arsenate from aqueous solution of defined concentration. Iron nanoparticles synthesised using leaf extract showed UV-vis absorption peaks at 360 and 430 nm. TEM result showed the formation of polydispersed nanoparticles of size ranging from 20 to 45 nm. Nanoparticles were found to have core-shell structure. The planer reflection of selected area electron diffraction (SAED) and XRD analysis suggested that iron particles were crystalline and belonged to fcc (face centred cubic) type. Energy-dispersive X-ray analysis (EDAX) shows that Fe was an integral component of synthesised nanoparticles. The content of Fe in nanoparticles was found to be 40%, in addition to other elements like C (16%), 0 (19%) and Cl (23%). FT-IR study suggested that functional groups like NH

10aAdsorption10aArsenate10aArsenite10aIron nanoparticles10akinetics10aM. spicata L.1 aPrasad, Kumar, Suranjit1 aGandhi, Pooja1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/synthesis-green-nano-iron-particles-gnip-and-their-application-adsorptive-removal-asiii-001969nas a2200229 4500008004100000022001400041245013600055210006900191260010500260300001400365490000700379520107300386653001601459653000901475653002001484653002201504653000801526100002801534700002101562700002701583856012901610 2015 eng d a0256-111500aEfficient sorption and photocatalytic degradation of malachite green dye onto NiS nanoparticles prepared using novel green approach0 aEfficient sorption and photocatalytic degradation of malachite g aF.5, 119, ANAM-RO, SEONGBUK-GU, SEOUL 136-075, SOUTH KOREAbKOREAN INSTITUTE CHEMICAL ENGINEERScOCT a1986-19920 v323 a

The extract of the Asparagus racemosus leaf tissue works as a stabilizing and capping agent and assists the formation of stable colloidal nanoparticles. Nanoparticles were characterized using UV-vis spectrophotometer, photoluminescence, TEM, EDAX and XRD, respectively. Transmission electron microscopy followed by selected area electron diffraction pattern analysis indicated the formation of near spherical, polydispersed, crystalline NiS of diameter ranging from 4-27 nm. X-ray diffraction studies showed the formation of 110, 101, 300, 021, 220, 221, 131, 410, 401, 321, 330 and 021 planes of hexagonal NiS. EDAX analysis confirmed the presence of Ni and S in nanosphere. The maximum sorption capacity (q (m) ) of NiS nanoparticles for MG dye was found to be 64.85 mg/g. Decolorization as well as disintegration of malachite green under white light illumination was confirmed by LC-MS studies. Results of the present study suggest that nanosized NiS can play an instrumental role in photocatalytic degradation of malachite green dye present in water bodies.

10aDegradation10aFTIR10aMalachite Green10aNiS Nanoparticles10aTEM1 aPrasad, Kumar, Suranjit1 aPrajapati, Sheel1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/efficient-sorption-and-photocatalytic-degradation-malachite-green-dye-nis-nanoparticles-002204nas a2200301 4500008004100000022001400041245011000055210006900165260007900234300001400313490000800327520115400335653001401489653000901503653002201512653002701534653000801561653002401569100002801593700002601621700002201647700001801669700001901687700001801706700002101724700002701745856013001772 2015 eng d a0273-228900aMicrobial selenium nanoparticles (SeNPs) and their application as a sensitive hydrogen peroxide biosensor0 aMicrobial selenium nanoparticles SeNPs and their application as  a999 RIVERVIEW DRIVE SUITE 208, TOTOWA, NJ 07512 USAbHUMANA PRESS INCcNOV a1386-13930 v1773 a

The cell-free extract, a crude enzyme (cytosolic and membrane fraction) obtained from an environmental isolate, Bacillus pumilus sp. BAB-3706 worked as excellent in reducing as well as stabilizing agent and facilitated the formation of stable colloidal selenium nanoparticles (SeNPs). Resulting nanoparticles were characterized using UV-vis spectrophotometer, TEM, EDAX, FT-IR and XRD, respectively. A working electrode was modified by coating the surface of indium tin oxide (ITO) with colloidal SeNPs. Successive additions of H2O2 (100 to 600 mu M) in conventional three electrodes system, cyclic voltammeter with potential scan rate 25.0 mV/s, in 0.1 M phosphate buffer solution (PBS) yielded increase in current. A perpetual amperometric response at fixed potential (-1.0 V) and at selected time interval of 100 s showed different magnitude of current at every addition of H2O2. The linear range of detection of H2O2 was from 5 to 600 mM (R (2) = 0.9965), while the calculated limit of detection was found to be 3.00 mu M. The current study suggested that microbial SeNPs can be used for fabrication of low cost, sensitive H2O2 biosensor.

10aBiosensor10aEDAX10aHydrogen peroxide10aSelenium nanoparticles10aTEM10aUV-vis spectroscopy1 aPrasad, Kumar, Suranjit1 aVaghasiya, Jayraj, V.1 aSoni, Saurabh, S.1 aPatel, Jitesh1 aPatel, Rinkesh1 aKumari, Madhu1 aJasmani, Falguni1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/microbial-selenium-nanoparticles-senps-and-their-application-sensitive-hydrogen-peroxide-002109nas a2200157 4500008004100000022001400041245014300055210006900198260011000267300001600377490000600393520136400399100002901763700002701792856013201819 2015 eng d a2040-336400aNon-templated ambient nanoperforation of graphene: a novel scalable process and its exploitation for energy and environmental applications0 aNontemplated ambient nanoperforation of graphene a novel scalabl aTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLANDbROYAL SOC CHEMISTRYcOCT a19705-197130 v73 a

Nano-perforation of 2D graphene sheets is a recent and strategically significant means to exploit such materials in modern applications such as energy production and storage. However, current options for the synthesis of holey graphene (hG) through nano-perforation of graphene involve industrially undesirable steps viz., usage of expensive/noble metal or silica nanoparticle templates and/or hazardous chemicals. This severely hampers its scope for large scale production and further exploitation. Herein, we report for the first time a scalable non-templated route to produce hG at ambient conditions. Nano-perforation is achieved with tunable pore size via the simple few layer co-assembly of silicate-surfactant admicelles along the surface of graphene oxide. A gentle alkali treatment and a reduction at optimized conditions readily yielded holey graphene with a remarkable capacitance (similar to 250 F g(-1)) and interesting adsorption abilities for pollutants. Density functional theory based computational studies reveal interesting insights on the template free nano-perforation at a molecular level. This simple rapid process not only excludes the need for expensive templates and harmful chemicals to yield hG at attractively ambient, chemically placid and industrially safer conditions, but also creates no hurdles in terms of scaling up.

1 aJhajharia, Suman, Kumari1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/non-templated-ambient-nanoperforation-graphene-novel-scalable-process-and-its-exploitation-002328nas a2200193 4500008004100000022001400041245009400055210006900149260011000218300001400328490000600342520154600348100002101894700001901915700002401934700002201958700002701980856012702007 2016 eng d a2040-336400aBioresponsive carbon nano-gated multifunctional mesoporous silica for cancer theranostics0 aBioresponsive carbon nanogated multifunctional mesoporous silica aTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLANDbROYAL SOC CHEMISTRYcDEC a4537-45460 v83 a

Designing bioresponsive nanocarriers for controlled and efficient intracellular drug release for cancer therapy is a major thrust area in nanomedicine. With recent recognition by the US FDA as a safe material for human trials, mesoporous silica nanoparticles (MSNPs) are being extensively explored as promising theranostic agents. Green fluorescent carbon quantum dots (CQDs), though known as possible alternatives for their more toxic and relatively less efficient predecessors, are less known as gate keepers for drug release control. We report for the first time an efficient bioresponse of CQDs when judiciously designed using glutathione cleavable (redox responsive) disulphide bonds. When the anticancer drug doxorubicin loaded MSNPs are capped with these CQDs, they display promising drug release control on exposure to a mimicked intracellular cancer environment. Their dual functionality is well established with good control on preventing the premature release and exceptional bio-imaging of HeLa cancer cells. Fluorescence images prove selective targeting of HeLa cells by overexpression of folate receptors from the surface functionalised folic acid ligand. Extensive characterisation using XRD, TEM, BET analysis, drug loading tests, drug release kinetics, MTT assay and fluoroscence cell imaging helps in understanding the multi-functionalities of the successful design, extending its scope with exciting prospects towards non-invasive targeted drug delivery and bio-imaging for effective cancer diagnosis and treatment.

1 aPrasad, Rajendra1 aAiyer, Sandhya1 aChauhan, Deepak, S.1 aSrivastava, Rohit1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/bioresponsive-carbon-nano-gated-multifunctional-mesoporous-silica-cancer-theranostics-003075nas a2200265 4500008004100000022001400041245008500055210006900140260009200209300001200301490000700313520211500320653001902435653002602454653003002480653002202510653002802532653003002560653001602590100001702606700002602623700001702649700002702666856011602693 2016 eng d a0892-702200aDFT based assay for tailor-made terpyridine ligand-metal complexation properties0 aDFT based assay for tailormade terpyridine ligandmetal complexat a4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLANDbTAYLOR & FRANCIS LTDcMAY a618-6270 v423 a

Electron-rich terpyridine ligand and its metal complexes have a potential to grow as responsive surfaces by adapting their physicochemical properties as a function of environment. The responsiveness is brought about by judicious molecular level designing that is currently hindered due to lack of information and control on terpyridine (TPy)-metal (M) interactions at single molecule level. So far there is no organised understanding on the binding of different metals with TPy ligand and ways to modulate it. Being a large conjugated [GRAPHICS] system, TPy has a large scope to be functionalised with electron exchanging groups to alter its electronic structure and consequently its binding with metal atoms. In first report of such a kind, using density functional theory (DFT), we demonstrate that convenient modulation of TPy-M binding is possible through functionalisation of TPy for [GRAPHICS] , Ru, Fe, Mo and Au. Electron donating groups viz., CH [GRAPHICS] , OCH [GRAPHICS] , C [GRAPHICS] H [GRAPHICS] , NH [GRAPHICS] and electron withdrawing groups viz., CF [GRAPHICS] , COOH, CN and NO [GRAPHICS] are considered for functionalisation of TPy ligand. Significantly, the present work focuses on the functionalisation at 4 and 4 [GRAPHICS] positions of TPy molecule. The role of such a functionalisation in influencing the ligands structure-property correlation is missing in the literature to the best of our knowledge. The present investigation quantifies that by pertinent functionalisation of TPy, TPy-M binding energies can be modified up to [GRAPHICS] 60kcal/mol. Our results reveal that functionalisation leads to a considerable charge redistribution within the TPy-M complex with carbon atoms in pyridine rings functioning as major electron sink/source with a corresponding red/blue shift of [GRAPHICS] stretching frequency. This modifies the red-ox, optical and other chemical properties of TPy-M complexes. In brief, the present report illustrates a way to design ligands such as TPy for diverse applications through tailor-made functionalisation using electronic structure methodology.

10aBinding energy10acharge redistribution10aDensity functional theory10afunctionalisation10aMetal organic complexes10ametal-ligand interactions10aterpyridine1 aJoshi, Krati1 aKrishnamurty, Sailaja1 aSingh, Iksha1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/dft-based-assay-tailor-made-terpyridine-ligand-metal-complexation-properties01759nas a2200229 4500008004100000022001400041245013400055210006900189260000900258300001200267490000800279520095700287653002301244653002001267653001101287653002201298653001701320100002001337700002701357700001901384856012601403 2017 eng d a1387-181100aPD@SBA-15 Nanocomposite catalyst: synthesis and efficient solvent-free semihydrogenation of phenylacetylene under mild conditions0 aPDSBA15 Nanocomposite catalyst synthesis and efficient solventfr cMAR  a266-2730 v2413 a

Pd-0 nanoparticles (NPs) have been fabricated on SBA-15 using a facile, rapid and highly reproducible microwave-assisted reduction by solvent method. The as-synthesized Pd@SBA-15 nanocomposite was well characterized using low angle and wide angle XRD, TEM, FE-SEM, N-2 adsorption-desorption isotherm, FTIR, XPS etc. The Pd@SBA-15 nanocomposite act as an active, recyclable heterogeneous catalyst for semihydrogenation of phenylacetylene under solvent-free mild reaction conditions (303 K, atmospheric H-2). A maximum of 94.4% phenylacetylene conversion was achieved with very high selectivity for styrene (95.5%). Moreover, the used catalyst was recovered by centrifugation and reused up to four times without significant loss in their catalytic activity. This optimized reaction protocol for phenylacetylene was also well performed in case of various other alkynes with similar or better performance. (C) 2016 Elsevier Inc. All rights reserved.

10aPd-0 nanoparticles10aPhenylacetylene10aSBA-1510aSemihydrogenation10aSolvent-free1 aBhuyan, Diganta1 aSelvaraj, Kaliaperumal1 aSaikia, Lakshi uhttps://library.ncl.res.in/content/pdsba-15-nanocomposite-catalyst-synthesis-and-efficient-solvent-free-semihydrogenation01723nas a2200157 4500008004100000245008600041210006900127260000800196300001400204490000700218520114900225100001801374700002901392700002701421856011701448 2017 eng d00aRedox-mediated 3D graphene based nanoscoop design for ultracapacitor applications0 aRedoxmediated 3D graphene based nanoscoop design for ultracapaci cAUG a8390-83980 v413 aContemporary energy storage devices significantly rely on the rational design of micro and nanostructural features of electrode materials for efficient ion transport. A judicious concept of utilizing the extended charge mobility on the third dimension along with an active redox couple to significantly maximize the capacitance has been demonstrated via (a) the fabrication of a 3D network from 2D graphene and (b) the introduction of an active redox species. Compared with traditional graphene systems, an unprecedented 8-fold gain of capacitance that was sustained with minimal loss even beyond 5000 cycles is achieved and is reported for the first time. This was due to the complementary advantage of both the electric double layer capacitance of the 3D graphene electrode and the redoxmediated pseudocapacitance of K3Fe(CN)(6) in alkaline electrolytes. Colloidal polystyrene spheres with a tunable size range were used as sacrificial templates for generating the 3D network. This design outperforms others, is an excellent candidate as an ultracapacitor and is envisaged to lead to new opportunities in several electrochemical applications.1 aRani, Pallavi1 aJhajharia, Suman, Kumari1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/redox-mediated-3d-graphene-based-nanoscoop-design-ultracapacitor-applications01632nas a2200193 4500008004100000022001400041245008800055210006900143260000800212300001500220490000700235520098700242100001901229700001301248700001501261700001801276700002701294856011701321 2017 eng d a1878-535200aSynthesis of water soluble CdS nanoparticles and study of their DNA damage activity0 aSynthesis of water soluble CdS nanoparticles and study of their  cMAY a3929-S39350 v103 a

This study reports a novel method for preparation of water soluble CdS nanoparticles using leaf extract of a plant, Asparagus racemosus. The extract of the leaf tissue which worked as a stabilizing and capping agent, assisted the formation of nanoparticles. Nanoparticles were characterized using a UV–vis spectrophotometer, Photoluminescence, TEM, EDAX, XRD and FT-IR. Transmission electron microscopy followed by selected area electron diffraction pattern analysis indicated the formation of spherical, polydispersed, crystalline, CdS of diameter ranging from 2 to 8 nm. X-ray diffraction studies showed the formation of 1 1 1, 2 2 0 and 3 1 1 planes of face-centered cubic (fcc) CdS. EDAX analysis confirmed the presence of Cd and S in nanosphere. The cytotoxicity test using MTT assay as well as DNA damage analysis using comet assay revealed that synthesized nano CdS quantum dots (QDs) caused less DNA damage and cell death of lymphocytes than pure CdS nanoparticles.

1 aPrasad, K., S.1 aAmin, T.1 aKatuva, S.1 aKumari, Madhu1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/synthesis-water-soluble-cds-nanoparticles-and-study-their-dna-damage-activity01677nas a2200181 4500008004100000245010800041210006900149260000800218300001400226490000700240520100400247100002401251700002101275700002401296700002701320700002201347856012601369 2018 eng d00aDisintegrable NIR light triggered gold nanorods supported liposomal nanohybrids for cancer theranostics0 aDisintegrable NIR light triggered gold nanorods supported liposo cMAY a1510-15180 v293 aIn this work, facile synthesis and application of targeted, dual therapeutic gold nanorods-liposome (GNR-Lipos) nanohybrid for imaging guided photothermal therapy and chemotherapy is investigated. The dual therapeutic GNR-Lipos nanohybrid consists of GNR supported, and doxorubicin (DOX) loaded liposome. GNRs not only serve as a photothermal agent and increase the drug release in intracellular environment of cancer cells, but also provide mechanical strength to liposomes by being decorated both inside and outside of bilayer surfaces. The designed nanohybrid shows a remarkable response for synergistic chemophotothermal therapy compared to only chemotherapy or photothermal therapy. The NIR response, efficient uptake by the cells, disintegration of GNR-Lipos nanohybrid, and synergistic therapeutic effect of photothermal and chemotherapy over breast cancer cells MDA-MB-231 are studied for the better development of a biocompatible nanomaterial based multifunctional cancer theranostic agent.1 aChauhan, Deepak, S.1 aPrasad, Rajendra1 aDevrukhkar, Janhavi1 aSelvaraj, Kaliaperumal1 aSrivastava, Rohit uhttps://library.ncl.res.in/content/disintegrable-nir-light-triggered-gold-nanorods-supported-liposomal-nanohybrids-cancer02261nas a2200181 4500008004100000022001400041245014200055210006900197300001400266490000800280520154500288100002101833700002401854700002401878700002201902700002701924856012801951 2018 eng d a1043-180200aIn vivo examination of folic acid-conjugated gold-silica nanohybrids as contrast agents for localized tumor diagnosis and biodistribution0 aIn vivo examination of folic acidconjugated goldsilica nanohybri a4012-40190 v 293 aEnhanced biocompatibility of nanosized contrast agent with high radiodensity and specific biodistribution is an important parameter for localized tumor imaging and organ safety. Various nanoparticles, especially gold nanorods (GNRs), have been applied for tumor diagnosis. However, their toxicity, nonspecific biodistribution, and easy aggregation are critical issues in cancer medicine. To avoid these issues, encapsulation of the GNRs in the core of nanoscopic mesoporous silica (MS) under ambient conditions, yielding multifunctional nanomaterials for cancer nanomedicine, is a recent and active development. Interestingly, GNR embedded MS nanohybrid (GNR-MS), though a promising material in nanomedicine, is rarely examined for tumor diagnosis, in vivo toxicity, organ safety, contrast ability, and excretion. Herein, we report a systematic in vivo examination of folic acid functionalized GNR-MS (GNR-MS-FA) for localized 4T1 breast tumor diagnosis, organ safety, and excretion using a one-time dose administration. The nanomaterials show good aqueous dispersibility, biocompatibility, high radiodensity, and tumor specific targeting ability (in vitro as well as in vivo). The in vivo tumor diagnosis and specific biodistribution of injected nanomaterials clearly demonstrates their potential for the visualization of tumors deep in the body of mice. In addition, all organs including the healthy glomerulus of the kidney are observed to be free of tissue injuries thereby indicating the superior biocompatibility of the nanomaterials.1 aPrasad, Rajendra1 aAgawane, Sachin, B.1 aChauhan, Deepak, S.1 aSrivastava, Rohit1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/vivo-examination-folic-acid-conjugated-gold-silica-nanohybrids-contrast-agents-localized02781nas a2200181 4500008004100000022001400041245011100055210006900166260000800235300001600243490000800259520210000267100002202367700002502389700002702414700002602441856013202467 2019 eng d a1932-744700aDinitrogen activation on graphene anchored single atom catalysts: local site activity or surface phenomena0 aDinitrogen activation on graphene anchored single atom catalysts cNOV a27492-275000 v1233 a

Catalysis on two-dimensional (2D) substrates with metal clusters or centers is generally dealt with as a surface phenomenon under the conjecture that the delocalized electron density is the driving force. When single atom catalysts (SACs) are anchored on such materials with delocalized electron density, for instance graphene, the stimulant for catalysis may be either the d-electrons on the metal or the system altogether. To understand the contributing factors of catalysis on such systems, a case study of dinitrogen (N-2) activation on Mo anchored graphene has been made by employing periodic and finite models of graphene. The periodic model represents a continuum of SACs anchored periodically on graphene, while the finite models are graphene nanoflakes of varying sizes and edge orientations. In addition to the physical aspects, such as size/finiteness of graphene, the influence of varying chemical compositions of the substrate on the activity is also evaluated by doping graphene with different B and N concentrations. This study, while clearly bringing out the connotation of regulating atomic composition of graphene substrate for dinitrogen activation, also surprisingly unveils the relative insignificance of varying the size and edge effects of the substrate. These features are highlighted through an analysis of red shift in the N-N stretching frequency, charge transfer to dinitrogen from the catalytic system, and structural and electronic characteristics of the catalytic system. The total and projected density of states plots reveal hybridization between the metal d orbitals and the p orbitals of carbon and nitrogen in the valence band. On the other hand, the frontier molecular orbital analysis also depicts a strong chemisorption of dinitrogen with the metal-graphene supports on account of direct hybridization between the d orbitals of the supported metal atom and the p orbitals of dinitrogen. The Bader and Lowdin charge distribution on the adsorbed dinitrogen in periodic and finite models shows the preeminence of local site over the surface activity.

1 aMaibam, Ashakiran1 aGovindaraja, Thillai1 aSelvaraj, Kaliaperumal1 aKrishnamurty, Sailaja uhttps://library.ncl.res.in/content/dinitrogen-activation-graphene-anchored-single-atom-catalysts-local-site-activity-or-surface02435nas a2200205 4500008004100000022001400041245014900055210006900204260000800273520162400281653002701905653002301932653002001955653002101975653002301996100002902019700002202048700002702070856013202097 2019 eng d a2196-021600aExploring battery-type ZnO/ZnFe2O4 spheres-3D graphene electrodes for supercapacitor applications: advantage of yolk-shell over solid structures0 aExploring batterytype ZnOZnFe2O4 spheres3D graphene electrodes f cOCT3 a

Recently, a ZnO/ZnFe2O4 composite has been reported to be a promising material for energy storage, owing to its large specific capacity and good redox activity. However, due to the inability to accommodate its strong volumetric variations during operation, it fails to retain its capacitance, which remains as a significant hitch. Herein, we present our attempt towards solving this through a binder-free electrode design comprising a porous yolk-shell ZnO/ZnFe2O4 composite matrixed inside a 3D network of graphene, which, in turn, is grown on Ni foam. The design exhibits a four-fold increase in its specific capacitance, yielding 1334 F g(-1) (specific capacity of 370.5 mAh g(-1)) at a current density of 0.5 A g(-1) in comparison to that of the ZnO/ZnFe2O4 electrodes (309 F g(-1) (85.8 mAh g(-1)) at 0.5 A g(-1)) comprising solid metal oxide spheres. The major advantage of the design is the well-defined yolk-shell architecture that provides free space for volume expansion during long cycling processes and channels for ionic transportation; whereas, the conductive 3D graphene network and porous Ni foam facilitate electronic conduction. The availability of free space in yolk-shell sphere electrodes facilitates the capacitance retention of up to 80 % beyond 5000 cycles at a current density of 1 A g(-1), which is in contrast to the capacitance retained by the solid spheres of only approximately 60 %. These results directly demonstrate the significant consequence of the yolk-shell architecture-based binder-free design and its promising potential in high-performing supercapacitors and batteries.

10abinder-free electrodes10agraphene hydrogels10aSupercapacitors10avolume expansion10ayolk-shell spheres1 aJhajharia, Suman, Kumari1 aManappadan, Zinoy1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/exploring-battery-type-znoznfe2o4-spheres-3d-graphene-electrodes-supercapacitor-applications02121nas a2200205 4500008004100000245012900041210006900170260000800239300001600247490000600263520136900269100002101638700002001659700002001679700002401699700002101723700002201744700002701766856012201793 2019 eng d00aGraphene oxide supported liposomes as red emissive theranostics for phototriggered tissue visualization and tumor regression0 aGraphene oxide supported liposomes as red emissive theranostics  cJUL a3312–33200 v23 a

Selective tissue visualization and localized tumor regression without affecting the surrounding healthy tissues are critical concerns in cancer nanomedicine. Importantly, the complete wrapping of a flimsy matrix like liposome by multifunctional graphene oxide is an interesting engineering idea for nanomedicine design. Moreover, designing a safe and biodegradable nanohybrid with significant theranostic ability is a current need for targeted combined therapies. Here, we report a comprehensive result of in vivo tumor diagnosis and phototriggered tumor regression using a biodegradable red emissive nanotheranostic system, viz., graphene oxide flakes fortified liposome (GOF-Lipo), functionalized with folic acid (FA): GOF-Lipo-FA. Graphene oxide support enhances the stability of drug-loaded liposomes in an extracellular environment that prevents the premature release of loaded anticancer drug from the liposomal cavity. Promising outcomes of tumor regression (∼300 to 25 mm3) from organized cellular and animal studies are demonstrated in this work. These studies reveal superior biocompatibility, deep intracellular localization, 4T1 breast tumor diagnosis, and long time tumor binding ability of an injected emissive nanohybrid. Overall, a single dose of designed multifunctional systems demonstrates the best tumor regression.

1 aPrasad, Rajendra1 aYadav, Amit, S.1 aGorain, Mahadeo1 aChauhan, Deepak, S.1 aKundu, Gopal, C.1 aSrivastava, Rohit1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/graphene-oxide-supported-liposomes-red-emissive-theranostics-phototriggered-tissue02361nas a2200265 4500008004100000022001400041245013200055210006900187260000900256300001200265490000700277520148200284653001501766653001301781653000901794653001301803653000801816100002501824700001801849700002601867700002701893700001801920700002801938856012901966 2020 eng d a1060-132500aRemoval of fluoride from aqueous solution by mesoporous silica nanoparticles functionalized with chitosan derived from mushroom0 aRemoval of fluoride from aqueous solution by mesoporous silica n cSEP  a619-6270 v573 a

In the present study, chitosan functionalized mesoporous silica nanoparticles have been synthesized. Chitosan derived from an edible mushroom, Agaricus bisporus was used during synthesis of chitosan functionalized silica nanoparticles. The functionalized silica nanoparticles were subjected to fluoride sorption using a batch method which subsequently showed removal efficiency of 95% with maximum sorption capacity, 58.8 mg/g. The characterization of nanoparticles was carried out by SEM, EDAX, XRD and FTIR analysis respectively. EDAX analysis suggested that oxygen, 51.83% and silica 37.24% was main constituent of the functionalized nanomaterials. XRD yielded characteristic diffraction pattern corresponding to the lattice planes (100), (110), (112), (120), (200) and (220) respectively. Sorption data was used to study equilibrium isotherm namely Langmuir and Freundlich model. The adsorption capacity increased with temperature while kinetics studies revealed that the adsorption process followed a pseudo-second-order rate equation. The enthalpy change (Delta H) and entropy change (Delta S) was found to be -31.36 kJmol(-1) and -7.75 Jmol(-1) K-1, showing endothermic and spontaneous nature of the fluoride adsorption. Data suggested that the nature of adsorption belonged to chemisorptions. The overall results suggested that the synthesized nanoparticles showed strong and specific affinity for fluoride and could be excellent adsorbents for defluoridation.

10aAdsorption10aChitosan10aEDAX10aFluoride10aSEM1 aSrivastava, Anushree1 aKumari, Madhu1 aRamanathan, Alagappan1 aSelvaraj, Kaliaperumal1 aPrasad, Bablu1 aPrasad, Kumar, Suranjit uhttps://library.ncl.res.in/content/removal-fluoride-aqueous-solution-mesoporous-silica-nanoparticles-functionalized-chitosan02701nas a2200265 4500008004100000022001400041245016000055210006900215260000800284300001100292490000800303520172400311653003002035653003202065653001702097653001902114653003702133100002202170700001902192700001702211700002502228700002602253700002702279856012902306 2020 eng d a0304-389400aUnravelling the distinct surface interactions of modified graphene nanostructures with methylene blue dye through experimental and computational approaches0 aUnravelling the distinct surface interactions of modified graphe cAPR a1217550 v3883 a

Nanoscopic modifications leading to multi-dimensional graphene structures are known to significantly influence their candidature for several applications including catalysis, energy storage, molecular sensing and most significantly adsorption and remediation of harmful materials such as dyes. The present work attempts to identify the key trajectories that connect the structural qualification with a chosen application, viz., the interactive forces in dye remediation. Various physico-chemically Modified Graphene Nanostructures (MGNs) such as 2 dimensional Graphite, Graphene Oxide (GO), reduced GO (rGO), holey rGO, and 3 dimensional GO hydrogel and Holey GO hydrogel are chosen and synthesised herein. These represent varieties of physicochemical features with respect to their dimensionality, surface features such as oxygen functionality, nanoscopic holes etc., that contribute to their characteristic overall surface interactions. Methylene Blue (MB), a popular industrial effluent posing major environmental concern is chosen to be a probe adsorbate in this case study. An exclusive real time in-situ UV visible spectral experiment provides the revealing reasons behind the outstanding performance of 2D GO sheets with an adsorption capacity of greater than 92 % even at high MB concentrations (>2000 ppm). A complex dependency of various factors such as surface oxygen, morphology, nanoporosity etc. on the unique overall interaction with an adsorbent such as MB by all these adsorbates is demonstrated using experimental and DFT based computational studies. Electrostatics and hydrogen bonding are understood to be the two dominant forces driving the MB adsorption on the best performing GO here.

10aDensity functional theory10aIn-situ UV-vis spectroscopy10aInteractions10aMethylene blue10aModified Graphene Nanostructures1 aManappadan, Zinoy1 aKumar, Shubham1 aJoshi, Krati1 aGovindaraja, Thillai1 aKrishnamurty, Sailaja1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/unravelling-distinct-surface-interactions-modified-graphene-nanostructures-methylene-blue02158nas a2200229 4500008004100000022001400041245012900055210006900184260000800253300001100261490000700272520129700279653003401576653001901610653003701629653003001666653003001696653001601726100002901742700002701771856013001798 2021 eng d a2452-262700aMolecularly engineered graphene oxide anchored metal organic assembly: an active site economic bi-functional electrocatalyst0 aMolecularly engineered graphene oxide anchored metal organic ass cSEP a1002690 v293 aLow-temperature fuel cells are the most promising sustainable energy technology as they use hydrogen, an environmentally clean fuel. However, the sluggish kinetics of oxygen electrochemistry, a chronic issue, is holding them from commercialization. Herein, we address this issue through a molecular level design of a Graphene oxide anchored Metal Organic Molecular Assembly (G-MOMA) based catalyst. This non-precious metal catalyst consists of Ni and Fe ions ligated by graphene oxide supported terpyridine, a unique molecular assembly design that maximizes the utilization of active metal centers. This G-MOMA catalyst brings down an over potential (240 mV) for oxygen evolution reaction (OER) as close as that of the bench mark catalyst Ru/C with an impressive Tafel slope of 58 mV/dec and a cyclic stability of >30,000 cycles. G-MOMA excels in oxygen reduction reaction (ORR) too with an onset at 0.88 V (vs RHE). The remarkably stable G-MOMA catalyst surprises with an excellent bi-functionality towards both OER and ORR with an overall potential difference of mere 0.77 V, which is 180 mV and 70 mV lesser than the standard Pt/C and Ru/C catalysts, respectively. The G-MOMA catalyst is well in the activity range of the state-of-art bi-functional catalysts and yet cheaper by many folds.10aBi-functional electrocatalyst10agraphene oxide10aMetal organic molecular assembly10aOxygen Evolution Reaction10aoxygen reduction reaction10aterpyridine1 aJhajharia, Suman, Kumari1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/molecularly-engineered-graphene-oxide-anchored-metal-organic-assembly-active-site-economic02036nas a2200229 4500008004100000022001400041245016600055210006900221260000800290300001500298490000600313520119300319653002201512653001901534653002201553653000901575653002301584653002001607100002201627700002701649856013001676 2022 eng d a2365-654900aElectrochemically tuned synergistic nano-interface of a tertiary Ni(OH)(2)-NiO(OH)/NixP heterojunction material for enhanced and durable alkaline water splitting0 aElectrochemically tuned synergistic nanointerface of a tertiary  cAUG ae2022011710 v73 a

Making water splitting cheaper is the need of the hour.The present work reports a nickel-based, non-precious catalytic system, synthesized by a two-step electrodeposition (ED) process followed by a short-term heat treatment. The Ni(OH)(2)-NiO(OH)/NixP heterojunction has been synthesized and optimized through an unprecedented, energy-conserving method to achieve its best OER performance. Further, it has been carefully tuned for the first time by thoroughly optimizing the ED parameters to exhibit Hydrogen Evolution Reaction (HER). At high current regimes, the performance surpassed that of the Ru/C and Pt/C (>= 500 mA and >= 600 mA) respectively. The full cell electrolyzer configuring NOPO||NOPH further establishes the supremacy of the present electrocatalysts over the benchmark Ru/C||Pt/C. Moreover, the present electrocatalyst displayed 60 and 70 hours of HER and OER performances at -100 mA and 100 mA currents respectively. In short, this work is an example that illustrates how a single chemical system gets to exhibit two complementary catalytic behaviors that is, water oxidation and reduction when certain synthetic parameters are meticulously optimized.

10aElectrodeposition10aheterojunction10aNi(OH)(2)-NiO(OH)10aNixP10anon-precious metal10awater splitting1 aManappadan, Zinoy1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/electrochemically-tuned-synergistic-nano-interface-tertiary-nioh2-nioohnixp-heterojunction02343nas a2200229 4500008004100000022001400041245011800055210006900173260000800242490000700250520149600257653002801753653001901781653002801800653002101828653003201849100002501881700002901906700002701935700002601962856012501988 2023 eng d a1439-423500aCan Li atoms anchored on boron- and nitrogen-doped graphene catalyze dinitrogen molecules to ammonia? a DFT study0 aCan Li atoms anchored on boron and nitrogendoped graphene cataly cJUN0 v243 a

The most successful electrochemical conversion of ammonia from dinitrogen molecule reported to date is through a Li mediated mechanism. In the framework of the above fact and that Li anchored graphene is an experimentally feasible system, the present work is a computational experiment to identify the potential of Li anchored graphene as a catalyst for N-2 to NH3 conversion as a function of (a) minimum number of Li atoms needed for anchoring on graphene sheets and (b) the role of chemical modification of graphene surfaces. The studies bring forth an understanding that Li anchored graphene sheets are potential catalysts for ammonia conversion with preferential adsorption of N-2 through end-on configuration on Li atoms anchored on doped and pristine graphene surfaces. This mode of adsorption being characteristic of Nitrogen Reduction Reaction (NRR) through enzymatic pathway, examination of the same followed by analysis of electronic properties demonstrates that tri-Li atoms (Tri Atom Catalysts, TACs) are more efficient as catalysts for NRR as compared to two Li atoms (Di Atom Catalysts, DACs). Either way, the rate determining step was found to be *NH2 ->*NH3 step (mixed pathway) with Delta G(max)=1.02 eV and *NH2-*NH3 ->*NH2 step (enzymatic pathway) with Delta G(max)=1.11 eV for 1B doped TAC and DAC on graphene sheet, respectively. Consequently, this work identifies the viability of Li anchored graphene based 2-D sheets as hetero-atom catalyst for NRR.

10acomputational chemistry10aGraphene Sheet10aheterogeneous catalysis10aLi Nanoparticles10aNitrogen Reduction Reaction1 aVerma, Tushar, Singh1 aSamal, Pragnya, Paramita1 aSelvaraj, Kaliaperumal1 aKrishnamurty, Sailaja uhttps://library.ncl.res.in/content/can-li-atoms-anchored-boron-and-nitrogen-doped-graphene-catalyze-dinitrogen-molecules03141nas a2200253 4500008004100000022001400041245011700055210006900172260000900241300001600250490000700266520227500273653002302548653001902571653002402590653001702614653001202631653002202643653001802665653002902683100002102712700002702733856012702760 2023 eng d a1944-824400aEffective distribution of gold nanorods in ordered thick mesoporous silica: a choice of noninvasive theranostics0 aEffective distribution of gold nanorods in ordered thick mesopor cOCT  a47615-476270 v153 a

Porous silica coated gold nanorod core-shell structures demonstrate a multifunctional role in bioimaging, drug delivery, and cancer therapeutics applications. Here, we address a new approach for effective distribution of gold nanorods (GNRs) in a mesoporous silica (MS) shell, viz., one nanorod in one silica particle (GMS). We have studied that silica coating presents major advantages for the better biocompatibility and stability of GNRs. In this study, two different thicknesses of silica shell over GNRs have been discussed as per the application's need; GNRs in thin silica (11 nm) are fit for phototherapy and bioimaging, whereas thick and porous silica (51 nm) coated gold nanorods are suitable for triggered drug delivery and theranostics. However, effective distribution of GNRs in ordered architecture of thick mesoporous silica (MS, more than 50 nm thickness) with high surface area (more than 1000 m(2)/g) is not well understood so far. Here, we present methodical investigations for uniform and highly ordered mesoporous silica coating over GNRs with tunable thickness (6 to 51 nm). Judicious identification and optimization of different reaction parameters like concentrations of silica precursor (TEOS, 1.85-43.9 mM), template (CTAB, 0.9-5.7 mM), effect of temperature, pH (8.6-10.8), stirring speed (100-400 rpm), and, most importantly, the mode of addition of TEOS with GNRs have been discussed. Studies with thick, porous silica coated GNRs simplify the highest ever reported surface area (1100 m(2)/g) and cargo capacity (57%) with better product yield (g/batch). First and foremost, we report a highly scalable (more than 500 mL) and rapid direct deposition of an ordered MS shell around GNRs. These engineered core-shell nanoparticles demonstrate X-ray contrast property, synergistic photothermal-chemotherapeutics, and imaging of tumor cell (96% cell death) due to released fluorescent anticancer drug molecules and photothermal effect (52 degree celsius) of embedded GNRs. A deeper insight into their influence on the architectural features and superior theranostics performances has been illustrated in detail. Hence, these findings indicate the potential impact of individual GMS for image guided combination therapeutics of cancer.

10aCombinationTherapy10aContrast Agent10aCore-ShellStructure10aGoldNanorods10aImaging10aMesoporous silica10aNanoparticles10aTheranosticsIntervention1 aPrasad, Rajendra1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/effective-distribution-gold-nanorods-ordered-thick-mesoporous-silica-choice-noninvasive02052nas a2200265 4500008004100000022001400041245015000055210006900205260000900274300001400283490000700297520102600304653002401330653003601354653005501390653003801445653003001483653002001513100002501533700002501558700002401583700002701607700002601634856012601660 2024 eng d a0360-319900aComputational identification of most potent atom pair catalysts for electrocatalytic nitrogen reduction reaction over hydrogen evolution reaction0 aComputational identification of most potent atom pair catalysts  cMAR  a1345-13580 v583 a

Robust electrocatalytic atom pair compositions (APCs) where Nitrogen Reduction Reaction (NRR) is more enhanced over competing Hydrogen Evolution Reaction (HER) is searched for using computational studies based on Density Functional Theory based methods. Atomic pairs are anchored on mechanically and thermally stable graphene surfaces. A wide range of transition metal based atom pair compositions from 3d, 4d, and 5d groups are systematically investigated for reduction of dinitrogen molecule with lower reduction barrier as compared to HER. APR compositions of Ni-Rh with an overall limiting potential of -0.22 V, Fe-W with an overall limiting potential of -0.26 V and Co-Pt with an overall limiting potential of -0.28 V are identified as the most potent atomic pairs for enhanced nitrogen reduction reaction over the HER. Finally, the performance of most potent composition, viz., Ni-Rh is validated to be consistent with respect to their thermodynamic stability and performance within the solvent effects.

10aAtom pair catalysts10aDensity Functional Theory (DFT)10aElectrochemical nitrogen reduction reaction (eNRR)10ahydrogen evolution reaction (HER)10aIR stretching frequencies10aN-N bond length1 aVerma, Tushar, Singh1 aDar, Afshana, Hassan1 aDar, Manzoor, Ahmad1 aSelvaraj, Kaliaperumal1 aKrishnamurty, Sailaja uhttps://library.ncl.res.in/content/computational-identification-most-potent-atom-pair-catalysts-electrocatalytic-nitrogen02197nas a2200217 4500008004100000022001400041245011600055210006900171260000800240300001000248490000700258520141700265653003201682653002201714653002201736653003401758653000801792100003101800700002701831856012101858 2024 eng d a0360-319900aNanocrystalline (NixCo(1-x))3(PO4)2@FeSe2/NF as a promising OER electrocatalyst for alkaline water electrolysis0 aNanocrystalline NixCo1x3PO42FeSe2NF as a promising OER electroca cMAR a74-810 v593 a

Affordable and sustainable hydrogen production is the need of the hour owing to the mounting global pursuit for the hydrogen economy. Water splitting is the premier go -to method to produce green hydrogen at a larger scale in which the half -cell Oxygen Evolution Reaction (OER) demands a larger amount of energy expenditure due to its sluggish kinetics. Hence, designing an efficient OER electrocatalyst, especially for alkaline water electrolysis that offers alternatives to the usage of precious group metals is a pressing priority. Herein, we report a novel nanocrystalline electrocatalyst consisting of two components, namely cobalt nickel phosphate and iron diselenide synthesised via a two-step electrodeposition at room temperature. The combination of the two components on the porous nickel foam substrate exhibits an overpotential of 272 mV at 100 mA/cm2 in 1 M KOH showing a low Tafel slope of a mere 38 mV/dec with appreciable retention even after 24 h of stability test at a relatively higher current density. The surface reconstruction that occurs when FeSe2 is electrodeposited on (Ni0.35Co0.65)3(PO4)2@NF and the synergy between the two components is the primary reason for the improved performance. Thus, this work highlights the ambient synthesis of a highly durable earth -abundant metal -based electrocatalyst which exceeds the performance of the standard Ru/C by a decent margin.

10aAlkaline Water Electrolysis10aAmbient synthesis10aElectrodeposition10aNon-PGM based Electrocatalyst10aOER1 aChristi, Darren, Sebastian1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/nanocrystalline-nixco1-x3po42fese2nf-promising-oer-electrocatalyst-alkaline-water02288nas a2200217 4500008004100000022001400041245016200055210006900217260000900286300001200295490000800307520147800315653002101793653002001814653002201834653003401856653001401890100001901904700002701923856012001950 2024 eng d a0021-979700aTensile nanostructured hierarchically porous non-precious transition metal-based electrocatalyst for durable anion exchange membrane-based water electrolysis0 aTensile nanostructured hierarchically porous nonprecious transit cJUN  a389-3990 v6643 a

Electrochemical water electrolysis is a promising method for sustainable hydrogen production while transiting towards hydrogen economy. Among many, the Anion Exchange Membrane (AEM) based water electrolyzer is an emerging yet potentially affordable technology on maturity for producing large-scale hydrogen accommodating the usage of Non-Platinum Group Metal (non-PGM) based inexpensive electrocatalysts. Herein, we demonstrate the excellent performance of a bifunctional Nickel Copper Phosphide-Nickel sulphide (NCP-NS) electrocatalyst with a unique tensile nanostructure obtained via a facile, controlled ambient galvanic displacement route. An AEM electrolyzer with a larger active area of 10 cm(2) stacked with the symmetric NCP-NS electrodes and a membrane demonstrates scalability with a requirement of a mere 1.66 V to reach a current density of 10 mA cm(-2). The nickel-copper phosphide boosts the kinetics of charge transfer between the electrode and electrolyte interface, while a unique combination of a few nickel sulphide phases present in the catalyst provides sufficiently appropriate active sites for the overall water electrolysis. For the first time, we report a room temperature performance of similar to 230 mA cm(-2) at 2 V for a non-PGM-based bifunctional electrocatalyst with exceptional durability for over 300 h of operation in an AEM water electrolyser with a retention rate of 95 %-97 % at a current density range of 80-800 mA cm(-2).

10aAEM electrolyzer10aBifunctionality10aElectrodeposition10aNon-PGM based Electrocatalyst10astability1 aSingh, Kailash1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/tensile-nanostructured-hierarchically-porous-non-precious-transition-metal-based02126nas a2200169 4500008004100000022001400041245011900055210006900174260000800243300001400251490000800265520147900273100002501752700002701777700002601804856012601830 2025 eng d a1932-744700aEffect of doping on electrocatalytic dehydrogenation and hydrogenation of methyl decalin-methyl naphthalene system0 aEffect of doping on electrocatalytic dehydrogenation and hydroge cJAN a2367-23800 v1293 a

The hydrogen economy can benefit from the use of liquid organic hydrogen carriers (LOHCs) for cross-continent hydrogen transportation in the future. However, dehydrogenation and hydrogenation of hydrogen require catalytic systems. Current research emphasizes selective Pt/Rh doping of Fe, Co, and Ni surfaces as catalysts for the dehydrogenation and hydrogenation of the methyl naphthalene-methyl decalin LOHC system, which has more than 7% hydrogen weight capacity and meets the practical requirements established by the European Union and the United States Department of Energy. Density functional theory-based computational techniques demonstrate how the chemical modification of these surfaces with a Pt and Rh single-atom catalyst (SAC) can improve the efficiency of dehydrogenation and hydrogenation. With a sustainable method, electrochemical dehydrogenation and hydrogenation on these robust surfaces produce effective hydrogen storage for extended periods without losing hydrogen. Furthermore, optimal results for the hydrogenation of 2-methyl naphthalene on Fe-Rh SAC with path-determining step (PDS) = 0.98 eV and dehydrogenation of 1-methyl decalin on Fe-Pt SAC with PDS = 1.49 eV were obtained for the most effective active sites for the enhanced electrochemical process. This study offers new possibilities for the catalytic dehydrogenation and hydrogenation of LOHC systems by highlighting the impact of doping on transition-metal-based catalysts.

1 aVerma, Tushar, Singh1 aSelvaraj, Kaliaperumal1 aKrishnamurty, Sailaja uhttps://library.ncl.res.in/content/effect-doping-electrocatalytic-dehydrogenation-and-hydrogenation-methyl-decalin-methyl02760nas a2200241 4500008004100000022001400041245016600055210006900221260000900290300001600299490000700315520185600322653005402178653002002232653003502252653000802287653001902295653000802314100001602322700002502338700002702363856012802390 2025 eng d a2155-543500aHarnessing AEM electrolyzer-level performance through strategically designing the electronic structure of electrocatalysts, enabling dynamic functional switching0 aHarnessing AEM electrolyzerlevel performance through strategical cDEC  a19968-199830 v153 a

The anion exchange membrane water electrolyzer (AEMWE) is a promising technology for cost-effective hydrogen production. To promote its development and adoption, targeted efforts are focused on finding non-platinum group metal (non-PGM) electrocatalysts that efficiently facilitate the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER). Nickel sulfides (NiS) are effective OER catalysts; however, they suffer due to leaching-related instability at electrolyzer stack operational conditions. We introduce a rational non-PGM design that enhances stability during the OER while excelling at the HER, showcasing molecular-level insights for a scalable AEMWE zero-gap stack device. NiS coating is applied to the Al-metal-organic framework supported by 3D porous nickel foam (NSMA), leading to charge localization at the interface, which helps in OER by requiring only 322 millivolts at 100 mA cm-2. The main innovation in the NSMA design is a controlled electroreduction process that converts the Millerite phase into Ni3S2, a catalyst (rNSMA). This transformation leads to charge delocalization at the surface and a low overpotential of -80 mV at -100 mA cm-2 for the HER. In a full cell, this catalyst duo requires an overpotential of 1.49 V, outperforming the commercial Pt/Ru catalyst pair at 1.58 V. In a scaled-up 12.96 cm2 AEM electrolyzer single-cell stack, current density rose from 398 to 1062 mA/cm2, maintained for over 100 h at high temperatures, achieving 99% Faradaic efficiency and 100% hydrogen purity. The AEM electrolyzer cell shows a good energy efficiency of 45.50 kWh/kg and a cell efficiency of 86.59%. Detailed studies, including DFT analyses, revealed that electronic structure modification enhances charge delocalization, driving its impressive performance on an industrially significant scale.

10aanion exchangemembrane water electrolyzer (AEMWE)10acharge transfer10adensity functional theory(DFT)10aHER10anickel sulfide10aOER1 aKumar, Sonu1 aVerma, Tushar, Singh1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/harnessing-aem-electrolyzer-level-performance-through-strategically-designing-electronic02495nas a2200241 4500008004100000022001400041245012000055210006900175260000800244300001100252490000800263520161100271653004701882653003301929653003201962653003001994653001202024100001902036700002002055700001902075700002702094856013202121 2025 eng d a0013-468600aHighly active and durable MNS bifunctional electrocatalysts for enhanced anion exchange membrane water electrolysis0 aHighly active and durable MNS bifunctional electrocatalysts for  cDEC a1474080 v5423 a

The development of non-platinum group metal (non-PGM) electrocatalysts with performance comparable to their noble metal counterparts remains a significant challenge for overall water splitting. In this study, we demonstrate the performance of an Anion Exchange Membrane (AEM) water electrolyzer using a bifunctional, non-PGM electrocatalyst: reduced graphene oxide (rGO)-encapsulated MoS2/Ni3S2 (MNS) grown on a nickel foam (NF) substrate. The rGO/MoS2/Ni3S2 (rGO-MNS) electrode was synthesized via a facile, single-step hydrothermal method. For the hydrogen evolution reaction (HER), the rGO-MNS electrode exhibited a low overpotential of 94 mV at a current density of 100 mA cm-2, maintaining excellent stability over 50 h with a minimal degradation rate of 120 mu V h-1. In the case of the oxygen evolution reaction (OER), an overpotential of 410 mV was required to reach the same current density, with a similarly robust durability and a degradation rate of only 360 mu V h-1. When employed as symmetric electrodes for overall water electrolysis, the rGO-MNS system achieved a current density of 10 mA cm-2 at a cell voltage of 1.51 V, outperforming the benchmark Pt/C & Vert;Ru/C catalyst pair, which required 1.58 V to reach the same performance. The enhanced electrocatalytic activity and durability are attributed to the conductive rGO encapsulation, which facilitates charge transfer and mitigates surface oxidation of the catalyst. These results present a promising strategy for designing cost-effective, durable, and highperformance non-PGM electrodes for AEM water electrolysis.

10aAnion Exchange Membrane Water Electrolysis10aBifunctional Electrocatalyst10ahydrogen evolution reaction10aOxygen Evolution Reaction10arGO-MNS1 aSingh, Kailash1 aYadav, Himanshu1 aSamdani, Kunda1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/highly-active-and-durable-mns-bifunctional-electrocatalysts-enhanced-anion-exchange-membrane01822nas a2200157 4500008004100000022001400041245012900055210006900184260000800253300001400261490000700275520120700282100001901489700002701508856012901535 2025 eng d a0888-588500aMaterial selection for enhanced performance in anion exchange membrane water electrolyzers: a study of membranes and gaskets0 aMaterial selection for enhanced performance in anion exchange me cMAR a7211-72190 v643 a

Anion exchange membrane water electrolyzer (AEMWE) is an emerging technology for large-scale hydrogen production, where membrane electrode assembly (MEA) plays a critical role in the electrolyzer efficiency. This study investigates the effects of different membranes (Piperion, Aemion, and Sustainion) and gaskets (Viton, poly(tetrafluoroethylene) (PTFE), and Silicon) using a non-platinum group metal (non-PGM) bifunctional electrocatalyst under fixed compression and flow rates. Membrane properties such as ionic resistance and diffusion and gasket properties like thermal suitability and compressibility significantly affect the overall performance of AEMWE. The results indicate that Sustainion and Aemion membranes are best suited for lab-scale and industrial applications, respectively, while Silicon and PTFE gaskets are optimal for corresponding scales. Understanding these effects can help to improve the efficiency and guide material selection. This study provides valuable insights for researchers developing AEMWE technology, enabling advancements from laboratory research to megawatt-level industrial hydrogen production and supporting the transition to clean-energy solutions.

1 aSingh, Kailash1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/material-selection-enhanced-performance-anion-exchange-membrane-water-electrolyzers-study02397nas a2200253 4500008004100000022001400041245011900055210006900174260000900243490000700252520151700259653001901776653001101795653003001806653002901836653001301865653001401878100002901892700002201921700002501943700001701968700002701985856013102012 2025 eng d a1864-563100aRational design of hydrophobic Cu/CuO electrodes for electrochemical oxygenation of tetralin: a strategic approach0 aRational design of hydrophobic CuCuO electrodes for electrochemi cAUG 0 v183 a

Electro-organic synthesis presents a sustainable and practical alternative to traditional organic synthesis methods, which typically utilize harsh reagents and require energy-intensive conditions. Nevertheless, the challenge of achieving satisfactory conversion and selectivity rates in electrocatalytic oxidation using a non-platinum group metal (PGM) catalyst pair still needs to be addressed. This study demonstrates the application of a non-PGM-based catalyst pair for the electrocatalytic oxidation of tetralin to 1-tetralone, a highly demanded raw material in the pharma industry. Copper electrodeposited on teflonated carbon paper combined with copper foam as the electrocatalyst pair has demonstrated impressive conversion and selectivity ratios to electro-synthesize 1-tetralone at room temperature and atmospheric pressure. The optimal choice of a non-PGM catalyst, ideal mass loading, and a unique electrode configuration resulted in an ultimate conversion of about 99% of tetralin and 1-tetralone selectivity -93.7%, yield -92.6%. The reaction pathway associated with the electrochemical phenomena is supported by first principles-based density functional theory calculations and X-ray photoelectron spectroscopy of the electrocatalyst. This process has exceptional performance that can be adapted for a wide range of substrates and is straightforward, ambient, reagent-free, scalable, and therefore beneficial for industrial use. Therefore, initiatives have been taken in this direction.

10aC-H activation10aCopper10aelectrochemical oxidation10anon-PGM electrocatalysts10atetralin10aTetralone1 aCherukuthota, Sri, Vidya1 aMathew, Elizabeth1 aVerma, Tushar, Singh1 aJoshi, Krati1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/rational-design-hydrophobic-cucuo-electrodes-electrochemical-oxygenation-tetralin-strategic02101nas a2200169 4500008004100000022001400041245011000055210006900165260000800234300001400242490000800256520146500264100002101729700003101750700002701781856012301808 2026 eng d a1932-744700aComposite Sn-Fe oxide as a compatible OER electrocatalyst for electrochemical alkaline water electrolysis0 aComposite SnFe oxide as a compatible OER electrocatalyst for ele cMAY a7025-70360 v1303 a

Green hydrogen production through electrochemical water splitting is one of the optimal replacements for conventional fossil fuel energy sources. The development of highly active and electrochemically stable non-noble-metal electrocatalysts for the sluggish oxygen evolution reaction (OER) is considered to be an important step in decreasing the energy requirement during alkaline water electrolysis. Herein, we report a Sn-doped FeOx composite (SnFeOx) powder, which could be synthesized through a single-step hydrothermal method and is reported for the first time for OER during electrochemical water electrolysis. SnFeOx exhibits a low eta(100) (overpotential at 100 mA cm(-2) current density) value of 288 mV and a good Tafel slope of 35 mV dec(-1) in 1 M KOH, which surpasses the performance of standard non-PGM OER catalysts. A long-durability test at a higher current density of 100 mA cm(-2) for 50 h reveals the excellent activity retention of SnFeOx (>99%). The suitability of SnFeOx for full-water splitting was tested with Pt/C as a cathode electrode, and Pt/C/NF||SnFeOx/NF exhibited a lower eta(10) value of 1.56 V that is superior to Pt/C/NF||Ru/C/NF (1.59 V) with more than 99% retention at a current density of 10 mA cm(-2) for 50 h. The more favorable OER performance of SnFeOx compared to FeOx can be attributed to the successful Sn4+ doping along with increased oxygen defective sites and larger electrochemical surface area.

1 aVelluva, Abhijai1 aChristi, Darren, Sebastian1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/composite-sn-fe-oxide-compatible-oer-electrocatalyst-electrochemical-alkaline-water02157nas a2200169 4500008004100000022001400041245012200055210006900177260000800246300001400254490000700268520151800275100001901793700001601812700002701828856013201855 2026 eng d a2398-490200aIntegrated cell engineering and scale-up of a non-PGM bifunctional electrocatalyst for durable AEM water electrolysis0 aIntegrated cell engineering and scaleup of a nonPGM bifunctional cMAY a2524-25350 v103 a

Developing a scalable and sustainable non-Platinum Group Metal (non-PGM) bifunctional electrocatalyst for Anion Exchange Membrane (AEM) water electrolyzers remains a significant challenge, particularly at industrially relevant scales. Most reported non-PGM catalysts are demonstrated on small electrode areas (typically <= 2 cm(2)), making scalability a major bottleneck. Issues such as achieving uniform catalyst coating, maintaining similar structural morphology, and preventing activity loss due to leaching become increasingly prominent at larger scales. Therefore, a Nickel Copper Phosphide-Nickel Sulphide (NCP-NS) catalyst was developed and successfully scaled-up to >10 cm(2) electrode active area, and its performance was evaluated in an electrolyzer cell. A larger 13 cm(2) AEM cell was developed by addressing key parameters: (i) electrode design (mass loading density), (ii) assembly conditions (torque and gasket thickness), (iii) operational parameters (flow rate and temperature), and (iv) engineering aspect measurements (Fujifilm pressure distribution and interfacial contact resistance). These optimizations resulted in a high current density of 1012 mA cm(-2) at 2 V, with the stack maintaining 98% of its performance after 100 hours of continuous operation. The electrocatalysts delivered 55.96 kWh kg(-1) energy efficiency at 2 V. This work demonstrates how systematic scale-up and cell engineering can bridge the gap between lab-scale innovation and commercial application.

1 aSingh, Kailash1 aKavitha, T.1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/integrated-cell-engineering-and-scale-non-pgm-bifunctional-electrocatalyst-durable-aem-water02353nas a2200229 4500008004100000022001400041245012100055210006900176260000800245300001400253490000600267520152800273653005401801653002301855653001401878653002201892653003001914653000801944100001601952700002701968856012801995 2026 eng d a2574-096200aStrategic design of strained heterostructure anode for large-area AEM water electrolyzer via a facile etching method0 aStrategic design of strained heterostructure anode for largearea cAPR a4065-40740 v93 a

Iron-based doped catalysts and various heterojunctions have been extensively studied for the Oxygen Evolution Reaction (OER). However, our understanding of the structural properties of these catalysts remains limited. Additionally, most studies have been conducted on a small scale, which restricts their practical application and potential. In this work, we designed an interface composed of Fe-doped Ni3S2 and FeOOH (FNS/NF) to function as an anode for a larger-area Anion Exchange Membrane Water Electrolyzer (AEMWE) cell. This was accomplished using the electrodeposition and electroless deposition methods at room temperature. The FNS/NF anode achieves a current density of 1 A cm-2 when paired with a standard catalyst (Pt/C) cathode, outperforming current state-of-the-art configurations that reach only 0.91 A cm-2. Furthermore, the FNS/NF anode attains over 1.3 A cm-2 when combined with our already published nonprecious metal cathode (rNSMA). This configuration exhibits a degradation rate of 1.2 mV/h after more than 100 h of stability testing, accompanied by an impressive cell efficiency of 85.40% and an energy efficiency of 38.98 kWh/kg. Comprehensive characterizations were conducted to gain a deeper understanding of the catalyst's phase characteristics, revealing that iron is in the +3 oxidation state in both FeOOH and Fe-doped Ni3S2, which forms a heterojunction. The FeOOH on the surface helps reduce the overpotential, while the Fe-doped Ni3S2 sustains performance for a longer duration.

10aAnionExchange Membrane Water Electrolyzer (AEMWE)10aCompressive Strain10ainterface10aIron Oxyhydroxide10aIron-doped Nickel Sulfide10aOER1 aKumar, Sonu1 aSelvaraj, Kaliaperumal uhttps://library.ncl.res.in/content/strategic-design-strained-heterostructure-anode-large-area-aem-water-electrolyzer-facile