02139nas a2200253 4500008004100000022001400041245016900055210006900224260000800293300001400301490000600315520119100321653001901512653003001531653002001561653003201581653002801613100002801641700002501669700001801694700002101712700002401733856012801757 2017 eng d a2196-021600aNitrogen-doped graphene with a three-dimensional architecture assisted by carbon nitride tetrapods as an efficient metal-free electrocatalyst for hydrogen evolution0 aNitrogendoped graphene with a threedimensional architecture assi cOCT a2643-26520 v43 aCurrent polymer membrane-based electrolyzers use Pt as a cathode catalyst for efficient reduction of water. The high cost of Pt-based catalysts forces researchers to develop alternative electrocatalysts. Here, a simple strategy has been proposed to synthesize a metal-free electrocatalyst for the hydrogen evolution reaction (HER) by high-temperature annealing of graphene oxide-coated melamine foam. The prepared catalyst possesses both structural and functional advantages with its three-dimensional (3D) interconnected arms of carbon nitride (CNx) backbone wrapped with nitrogen-doped graphene (N-RGO) sheets (CNx@N-RGO). CNx@N-RGO faces only a 193 mV overpotential to achieve a current density of 10mAcm(-2), which is far superior to the previously reported Pt-free systems. Along with the high exchange current density 34.7 x 10(-6)A cm(-2) and low Tafel slope of 54 mV dec(-1), CNx@N-RGO follows a Volmer-Heyrovsky mechanism for the HER. DFT calculations show that the synergy between CNx and N-RGO facilitates good electrical coupling between the two moieties and provides optimal binding to H+ ions on the catalyst that, in turn, results in efficient reduction of hydrogen ions.10acarbon nitride10aDensity functional theory10aelectrocatalyst10ahydrogen evolution reaction10anitrogen doped graphene1 aGangadharan, Pranav, K.1 aUnni, SreeKuttan, M.1 aKumar, Nandha1 aGhosh, Prasenjit1 aKurungot, Sreekumar uhttps://library.ncl.res.in/content/nitrogen-doped-graphene-three-dimensional-architecture-assisted-carbon-nitride-tetrapods02878nas a2200253 4500008004100000022001400041245014000055210006900195260000900264300001600273490000700289520193800296653003202234653002902266653002402295653002702319653002802346653002802374100002002402700002402422700002302446700002402469856013102493 2019 eng d a1944-824400a[MoS4](2-)-Intercalated NiCo-layered double hydroxide nanospikes: an efficiently synergized material for urine to direct H-2 generation0 aMoS42Intercalated NiColayered double hydroxide nanospikes an eff cJUL  a25917-259270 v113 a

Substituting the energy-uphill water oxidation half-cell with readily oxidizable urea-rich urine, a ground-breaking bridge is constructed, combining the energy-efficient hydrogen generation and environmental 6 protection. Hence, designing a robust multifunctional electrocatalyst is desirable for widespread implementation of this waste to fuel technology. In this context, here, we report a simple tuning of the electrocatalytically favorable characteristics of NiCo-layered double hydroxide by introducing [MoS4]2- in its interlayer space. The [MoS4]' insertion as well as its effect on the electronic structure tuning is thoroughly studied via X-ray photoelectron spectroscopy in combination with electrochemical analysis. This insertion induces overall electronic structure tuning of the hydroxide layer in such a way that the designed catalyst exhibited favorable kinetics toward all the required reactions of hydrogen generation. This is why our homemade catalyst, when utilized both as a cathode and anode to fabricate a urea electrolyzer, required a mere X1.37 V cell potential to generate sufficient H2 by reaching the benchmark 10 mA cm-2 in 1 M KOH/0.33 M urea along with long-lasting catalytic efficiency. Other indispensable reason of selecting [MoS4]2- is its high-valent nature making the catalyst highly selective and insensitive to common catalyst-poisoning toxins of urine. This is experimentally supported by performing the real urine electrolysis, where the nanospike-covered Ni foam-based catalyst showed a performance similar to that of synthetic urea, offering its industrial value. Other intuition of selecting [MoS4]2- was to provide a ligand-based mechanism for hydrogen evolution half-cell [hydrogen evolution reaction (HER)] to preclude the HER-competing oxygen reduction. Another crucial point of our work is its potential to avoid the mixing of two explosive product gases, that is, H2 and O-2.

10ahydrogen evolution reaction10aLayered double hydroxide10anickel oxyhydroxide10asewage denitrification10aurea oxidation reaction10aurine/urea electrolysis1 aNadeema, Ayasha1 aKashyap, Varchaswal1 aGururaj, Rakshitha1 aKurungot, Sreekumar uhttps://library.ncl.res.in/content/mos42-intercalated-nico-layered-double-hydroxide-nanospikes-efficiently-synergized-material02194nas a2200241 4500008004100000022001400041245016800055210006900223260000800292300001400300490000600314520127100320653002201591653002401613653002601637653003201663653003001695100002001725700003001745700002701775700002401802856012601826 2020 eng d a2196-021600aCo@CoAl-layered double hydroxide/nitrogen-doped graphene composite catalyst for Al-H2O-based batteries: simultaneous hydrogen production and electricity generation0 aCoCoAllayered double hydroxidenitrogendoped graphene composite c cJUN a2582-25910 v73 a

Currently, the low energy efficiency of water electrolysis has compelled research toward the development of novel and energy-effective strategies for low-cost H-2 generation. In this context, we report a new concept of simultaneous H-2 and electricity generation by separating out the exothermic self-sustained Al-H2O reaction via electrochemistry. In addition, to catalyze the cathodic water reduction reaction, a single-pot and environmentally benign synthesis method is adopted. It results in the design of an electrocatalyst composed of Co@CoAl-layered double hydroxide core-shell nanospheres anchored over in situ generated N-doped graphene. Toward the water reduction reaction, the designed catalyst shows a negative voltage shift of mere around 113 mV with respect to the commercial Pt/C catalyst to reach the benchmark 10 mA cm(-2), with excellent stability of approximately 86 % voltage retention after 12 h of continuous operation. The catalytic superiority of our material is evident when taken for battery-level testing; the fabricated device was able to deliver an average output voltage of around 0.95 V at a discharge current density of 5 mA cm(-2) along with H-2 liberation, which was also detected and quantified through gas chromatography.

10aAl-H2O fuel cells10achronopotentiometry10acore-shell structures10ahydrogen evolution reaction10alayered double hydroxides1 aNadeema, Ayasha1 aKharabe, Geeta, Pandurang1 aBiswal, Dibya, Prakash1 aKurungot, Sreekumar uhttps://library.ncl.res.in/content/cocoal-layered-double-hydroxidenitrogen-doped-graphene-composite-catalyst-al-h2o-based01630nas a2200265 4500008004100000022001400041245013100055210006900186260000800255300001400263490000600277520070900283653002500992653003201017653003001049653001501079653002001094100001901114700001901133700001801152700001801170700002001188700002501208856013101233 2020 eng d a2574-096200aStress-induced electronic structure modulation of manganese-incorporated Ni2P leading to enhanced activity for water splitting0 aStressinduced electronic structure modulation of manganeseincorp cFEB a1271-12780 v33 a

The cornerstone of the emerging hydrogen economy is hydrogen production by water electrolysis with concomitant oxygen generation. Incorporating a third element in metal phosphides can tune the crystalline and electronic structure, hence improving the electrocatalytic properties. In this work, Mn-doped Ni2P with varying ratios of Mn and Ni has been explored as excellent catalysts for water splitting. A complete cell made of the best catalyst Ni1.5Mn0.5P electrodes showed low voltage of 1.75 V at a current density of 10 mA cm(-2) due to enhanced electrical conductivity, induction of tensile stress, enhanced electrochemical surface area, and increased electric dipole upon Mn incorporation.

10aElectronic Structure10ahydrogen evolution reaction10aOxygen Evolution Reaction10aphosphides10awater splitting1 aSarkar, Shreya1 aDheer, Lakshay1 aVinod, C., P.1 aThapa, Ranjit1 aWaghmare, Umesh1 aPeter, Sebastian, C. uhttps://library.ncl.res.in/content/stress-induced-electronic-structure-modulation-manganese-incorporated-ni2p-leading-enhanced02731nas a2200277 4500008004100000022001400041245015700055210006900212260000900281300001400290490000600304520175500310653001902065653003002084653003202114653001802146653001802164100001702182700001902199700001702218700002302235700002202258700003002280700001802310856012502328 2021 eng d a2574-096200aOne-dimensional multichannel g-C3N4.7 nanostructure realizing an efficient photocatalytic hydrogen evolution reaction and its theoretical investigations0 aOnedimensional multichannel gC3N47 nanostructure realizing an ef cAPR  a3118-31290 v43 a

The emerging metal-free carbon nitride (C3N4) offers prominent possibilities for realizing the highly effective hydrogen evolution reaction (HER). However, its poor surface conductivity and insufficient catalytic sites hinder the HER performance. Herein, a one-dimensional vermicular rope-like graphitic carbon nitride nanostructure is demonstrated that consists of multichannel tubular pores and high nitrogen content, which is fabricated through a cost-effective approach having the final stoichiometry g-C3N4.7 for HER application. The present g-C3N4.7 is unique owing to the presence of abundant channels for the diffusion process, modulated surface chemistry with rich- electroactive sites from N-electron lone pairs, greatly reduced recombination rate of photoexcited exciton pairs, and a high donor concentration (4.26 x 10(17) cm(3)). The catalyst offers a visible-light-driven photocatalytic H-2 evolution rate as high as 4910 mu mol h(-1)g(-1) with an apparent quantum yield of 14.07% at band gap absorption (2.59 eV, 479 nm) under 7.68 mW cm(-2) illumination. The number of hydrogen gas molecules produced is 1.307 x 10(15) s(-1) cm(-2), which remained constant for a minimum of 18 h of repeated cycling in the HER without any degradation of the catalyst. In density functional theory calculations, a significant change in the band offset is observed due to N doping into the system in favor of electron catalysis. The theoretical band gap of a monolayer of g-C3N4.7 was enormously reduced because of the presence of additional densities of states from the doped N atom inside the band gap. These impurity or donor bands are formed inside the band gap region, which ultimately enhance the hydrogen ion reduction reaction enormously.

10acarbon nitride10aDensity functional theory10ahydrogen evolution reaction10anitrogen-rich10aPhotocatalyst1 aAntil, Bindu1 aKumar, Lakshya1 aRanjan, Ravi1 aShenoy, Sulakshana1 aTarafder, Kartick1 aGopinath, Chinnakonda, S.1 aDeka, Sasanka uhttps://library.ncl.res.in/content/one-dimensional-multichannel-g-c3n47-nanostructure-realizing-efficient-photocatalytic01818nas a2200277 4500008004100000022001400041245012800055210006900183260000900252300001400261490000700275520088200282653002001164653002101184653003201205653001801237653002601255100001901281700002001300700001601320700002101336700002301357700001801380700002501398856011701423 2021 eng d a1864-563100aStructure-tailored non-noble metal-based ternary chalcogenide nanocrystals for pt-like electrocatalytic hydrogen production0 aStructuretailored nonnoble metalbased ternary chalcogenide nanoc cAUG  a3074-30830 v143 aA facile microwave-assisted strategy was employed to synthesize Ni3Bi2S2 nanocrystals. Variation in the synthesis conditions tuned the composition of monoclinic and orthorhombic phases of Ni3Bi2S2. The electrochemical hydrogen evolution activity of the catalyst with highest percentage of monoclinic phase demonstrated a negligible onset potential of only 24 mV close to that of state-of-the-art Pt/C with an overpotential as low as 88 mV. Density functional theory calculations predicted the monoclinic phase exhibit the lowest adsorption free energy corresponding to hydrogen adsorption (Delta GadsH*) and, therefore, the highest hydrogen evolution activity amongst the considered phases. The quasi-2D structure of monoclinic phase facilitated an increased charge-transfer between Ni and Bi, favoring the downward shift of the d-band center to enhance the catalytic activity.10acharge transfer10aelectrocatalysis10ahydrogen evolution reaction10aNanomaterials10aternary chalcogenides1 aSarkar, Shreya1 aRawat, Abhishek1 aDas, Tisita1 aGaboardi, Mattia1 aChakraborty, Sudip1 aVinod, C., P.1 aPeter, Sebastian, C. uhttps://library.ncl.res.in/content/structure-tailored-non-noble-metal-based-ternary-chalcogenide-nanocrystals-pt02821nas a2200313 4500008004100000245018800041210006900229260000800298300001600306490000600322520168400328653002302012653001802035653003302053653003202086653002002118653003302138653002202171100002002193700001602213700001702229700001702246700002002263700001902283700002402302700002602326700002402352856013102376 2022 eng d00aFirst-principles investigation of the electrocatalytic reduction of CO2 on zirconium-based single-, double-, and triple-atom catalysts anchored on a graphitic carbon nitride monolayer0 aFirstprinciples investigation of the electrocatalytic reduction  cOCT a15409-154170 v53 a

Conversion of carbon dioxide (CO2) with the help of an appropriate electrocatalyst with high stability, low onset potential, and exceptional selectivity is still one of the great tasks in the electrocatalytic reduction of CO2 to valuable chemicals. Herein, by means of systematic first-principles simulations, we investigate the CO2 reduction reaction (CO2RR) activity of zirconium-based single-, double-, and triple-atom (Zrn@C2N; n = 1-3) catalysts anchored on a graphitic carbon-nitride monolayer. In tune with the Sabatier principle, our results reveal that a moderate CO2 binding is vital for a low onset potential for the CO2RR. Consequently, based on rigorous free energy calculations, the Zr-based single-atom catalyst (SAC) is found to be most effective to convert CO2 to valuable products such as HCOOH and CH3OH. It is worth noting that CO2 reduction to HCOOH is spontaneous via the *HCOO intermediate on Zr1@C2N and involves a low onset potential of -0.23 V with respect to the reversible hydrogen electrode from the *COOH intermediate. Among all the catalysts evaluated computationally, the Zr SAC further reveals the lowest onset potential of -0.89 V for CH3OH formation. The results show that the Zr-based catalysts especially Zr1@C2N are found to effectively suppress the competitive hydrogen evolution reaction and promote the CO2RR. Moreover, all three catalysts exhibit high kinetic and thermal stability with negligible distortion due to which their structures can be retained very well up to 600 K. Thus, the current work may provide effective catalyst-design strategies for enhancing the electrocatalytic CO2RR performance of Zr-based materials.

10aC1 and C2 products10aCO2 reduction10afirst-principles simulations10ahydrogen evolution reaction10aonset potential10asingle-atom catalysts (SACs)10aZrn@C2N catalysts1 aHassan, Afshana1 aAnis, Insha1 aShafi, Sadaf1 aAssad, Assif1 aRasool, Anjumun1 aKhanam, Romana1 aBhat, Gulzar, Ahmad1 aKrishnamurty, Sailaja1 aDar, Manzoor, Ahmad uhttps://library.ncl.res.in/content/first-principles-investigation-electrocatalytic-reduction-co2-zirconium-based-single-double02932nas a2200301 4500008004100000022001400041245018200055210006900237260000900306300001200315490000800327520183100335653003302166653003202199653003002231653003102261653001602292100002502308700002502333700001902358700002002377700002802397700002102425700001902446700001602465700002502481856012402506 2023 eng d a0021-979700aThermally constructed stable Zn-doped NiCoOx-z alloy structures on stainless steel mesh for efficient hydrogen production via overall hydrazine splitting in alkaline electrolyte0 aThermally constructed stable Zndoped NiCoOxz alloy structures on cJUN  a737-7490 v6403 a

Hydrogen has a high energy density of approximately 120 to 140 MJ kg(-1), which is very high compared to other natural energy sources. However, hydrogen generation through electrocatalytic water splitting is a high electricity consumption process due to the sluggish oxygen evolution reaction (OER). As a result, hydrogen generation through hydrazine-assisted water electrolysis has recently been intensively investigated. The hydrazine electrolysis process requires a low potential compared to the water electrolysis process. Despite this, the utilization of direct hydrazine fuel cells (DHFCs) as portable or vehicle power sources necessitates the development of inexpensive , effective anodic hydrazine oxidation catalysts. Here, we prepared oxygen-deficient zinc-doped nickel cobalt oxide (Zn-NiCoOx-z) alloy nanoarrays on stainless steel mesh (SSM) using a hydrothermal synthesis method followed by thermal treatment. Furthermore, the prepared thin films were used as electrocatalysts , the OER and hydrazine oxidation reaction (HzOR) activities were investigated in three-and two-electrode systems. In a three-electrode system, Zn-NiCoOx-z/SSM HzOR requires-0.116 V (vs RHE) potential to achieve a 50 mA cm(-2) current density, which is dramatically lower than the OER potential (1.493 V vs RHE). In a two-electrode system (Zn-NiCoOx-z/SSM(-)IIZn-NiCoOx-z/SSM(+)), the overall hydrazine splitting potential (OHzS) required to reach 50 mA cm(-2) is only 0.700 V, which is dramatically less than the required potential for overall water splitting (OWS). These excellent HzOR results are due to the binder-free oxygen-deficient Zn-NiCoOx-z/ SSM alloy nanoarray, which provides a large number of active sites and improves the wettability of cat-alysts after Zn doping. (C) 2023 Elsevier Inc. All rights reserved.

10aHydrazine Oxidation Reaction10ahydrogen evolution reaction10aOxygen Evolution Reaction10aOxygen-Deficient Materials10aZinc Doping1 aKashale, Anil, Ashok1 aRasal, Akash, Sanjay1 aHsu, Fei-Chien1 aChen, ChangChun1 aKulkarni, Sayali, Nitin1 aChang, Chun, Hao1 aChang, Jia-Yaw1 aLai, Yuekun1 aChen, I., -Wen Peter uhttps://library.ncl.res.in/content/thermally-constructed-stable-zn-doped-nicoox-z-alloy-structures-stainless-steel-mesh01819nas a2200253 4500008004100000022001400041245011500055210006900170260000900239300001200248490000700260520090800267653001701175653002101192653002201213653003201235653002601267653003001293100002101323700003501344700002401379700003101403856013101434 2024 eng d a0360-319900aElectrodeposited Co-Mn-Sn multicomponent alloy as an efficient electrocatalyst for hydrogen evolution reaction0 aElectrodeposited CoMnSn multicomponent alloy as an efficient ele cJAN  a658-6670 v493 a

Despite having exciting material characteristics, the potential of multi-component alloys (MCAs) as electrocatalysts has not been fully realized. In this work, efficient binary and ternary MCA electrocatalysts containing inexpensive metals like Co, Mn and Sn have been prepared via the electrodeposition process. When tested for hydrogen evolution reaction (HER) in an alkaline medium, ternary Co-Mn-Sn alloy displayed enhanced activity with the lowest overpotential of 136 mV, a Tafel slope of 111 mV dec 1 and a very low charge transfer resistance, making it superior to the binary alloys (Co-Mn and Co-Sn), or the single metal catalysts (Co, Mn and Sn). The ternary alloy also displayed high electro-chemical and structural stability, making it a viable electrocatalyst for the hydrogen economy.(c) 2023 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

10aClean energy10aelectrocatalysis10aElectrodeposition10ahydrogen evolution reaction10aMulti-component alloy10aNon-platinum group metals1 aChandran, Athira1 aKarumuthil, Subash, Cherumanni1 aSingh, Ashutosh, K.1 aPrasad, Bhagavatula, L. V. uhttps://library.ncl.res.in/content/electrodeposited-co-mn-sn-multicomponent-alloy-efficient-electrocatalyst-hydrogen-evolution02018nas a2200229 4500008004100000022001400041245013100055210006900186260000800255490000700263520115500270653002201425653002101447653002901468653003201497653002301529653002401552653003201576100002401608700002601632856013001658 2025 eng d a1439-423500aGraphitic carbon nitride supported boron quantum dots: a transition metal free alternative for di-nitrogen to ammonia reaction0 aGraphitic carbon nitride supported boron quantum dots a transiti cMAR0 v263 a

Presently, a sustainable electrochemical Nitrogen Reduction Reaction (NRR) has been essentially found to be viable on transition metal-based catalysts. However, being cost-effective and non-corrosive, metal-free catalysts present an ideal solution for a sustainable world. Herein, through a DFT-based study, we demonstrate metal-free NRR catalysts, boron quantum dots with 13 atoms as a case study and their chemically modified counterparts when anchored on graphitic carbon nitride (g-C3N4) surface. The best catalyst among the studied, a silicon-doped boron quantum dot with a cagelike structure, is found to favour the dinitrogen to ammonia reaction pathway with a low liming potential and potential rate-determining step (PDS) of -0.11 V and 0.27 eV, respectively. The present work demonstrates as to how boron quantum dots, which are reported to be experimentally synthesised, can be exploited for ammonia synthesis when supported on the surface. These catalysts effectively suppress the HER, thus establishing its suitability as an ideal catalyst. The work also represents a futuristic pathway towards a metal-free catalyst for NRR.

10aBoron quantum dot10aElectro-catalyst10aGraphitic carbon nitride10ahydrogen evolution reaction10aLimiting potential10ametal free catalyst10aNitrogen Reduction Reaction1 aSamudre, Nikhil, S.1 aKrishnamurty, Sailaja uhttps://library.ncl.res.in/content/graphitic-carbon-nitride-supported-boron-quantum-dots-transition-metal-free-alternative-di02495nas 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-membrane02271nas a2200361 4500008004100000022001400041245016600055210006900221260000800290300001100298490000800309520108600317653000801403653002601411653002001437653002701457653003201484653002301516100001801539700001601557700001601573700001901589700002201608700002301630700001801653700001901671700001601690700001901706700001601725700001901741700002101760856012801781 2025 eng d a0360-319900aOptimisation of metallic bismuth nanoparticle supported Pt-Bi(x%)/C hybrid electrocatalyst for cost effective and efficient hydrogen production in alkaline media0 aOptimisation of metallic bismuth nanoparticle supported PtBixC h cAUG a1506990 v1613 a

The present study employed a simple mechanochemical method followed by 24-h ultrasonication to synthesize oxide-free metallic bismuth (Bi) nanoparticles. This was further used to synthesize a Pt-Bi(x%)/C (NC-x) hybrid electrocatalyst for the hydrogen evolution reaction in alkaline media. X-ray photoelectron spectroscopy and contact angle measurements reveal, Bi modifies the electronic structure and surface morphology of the Pt/C electrocatalyst, thus enhancing reaction kinetics and active site availability. The relative three-electrode study reveals that optimised NC-20 electrocatalyst reduces the overpotentials by 10.44 % and enhances the current density by 53 % compared to commercial Pt/C. The practical applicability of the NC-20 electrocatalyst was studied with the 13 cm2 single cell anion exchange membrane electrolyser. The catalyst demonstrates promising performance where the current density of NC-20//IrO2 relatively increases by 22.6 % compared to standard Pt/ C//IrO2, and shows continuous production and stable performance when monitored for 30 h.

10aAEM10aBismuth nanoparticles10aelectrocatalyst10aFull cell electrolysis10ahydrogen evolution reaction10awater electrolysis1 aDokhe, Revati1 aUgale, Atul1 aDube, Onkar1 aVarpe, Vaibhav1 aGalave, Chaitanya1 aHattale, Gangadhar1 aKadam, Rutuja1 aVirole, Vishal1 aKumar, Ajay1 aHusale, Sudhir1 aNatu, Varun1 aShevate, Rahul1 aKanawade, Rajesh uhttps://library.ncl.res.in/content/optimisation-metallic-bismuth-nanoparticle-supported-pt-bixc-hybrid-electrocatalyst-cost02223nas a2200241 4500008004100000022001400041245009300055210006900148260000800217300001400225490000700239520137500246653001501621653001601636653002101652653003201673653004501705653003101750100002401781700002901805700002601834856012101860 2026 eng d a2168-048500aSilico imine-based ligand engineering of CALF-20 for electrocatalytic ammonia production0 aSilico iminebased ligand engineering of CALF20 for electrocataly cAPR a7217-72280 v143 a

Electrocatalytic ammonia synthesis is emerging as a globally compelling, sustainable alternative to the Haber-Bosch process under ambient conditions. As a result, active-site engineering has taken center stage in the development of stable and effective electrocatalysts. In this work, we report how the introduction of an imine group in the ligand backbone of CALF-20, a Zn-based, moisture-stable MOF with high surface area, results in the formation of an N-4 macrocycle for transition-metal anchoring. PBE + D3 calculations, supported by spectroscopic, ab initio molecular dynamics, and electronic analyses, identify Fe-bound modified CALF-20 as the most stable configuration among the Mn-, Fe-, Co-, Ni-, Cu-, Ru-, Rh-, Ag-, and Au-anchored within the modified CALF-20 framework. Upon modification, the d-band center shifts from -5.08 to -4.44 eV in M-Fe-CALF-20. Adsorption studies confirm activation of both N-2 and NO2, reflected by bond elongation and red-shifted IR peaks. Mechanistic studies show that M-Fe-CALF-20 selectively facilitates NH3 formation, exhibiting PDS values of 0.69 and 0.62 eV for the NRR and NO2RR, respectively, while a competitive adsorption shows a clear preference over HER. Our study illustrates how functionalization tunes CALF-20 for dual application as an adsorbent and as an electrocatalyst for NH3 synthesis and storage.

10aAdsorption10aCALF-20 MOF10aelectrocatalysis10ahydrogen evolution reaction10anitrogen oxide reductionreaction (NO2RR)10anitrogen reductionreaction1 aSamudre, Nikhil, S.1 aSamal, Pragnya, Paramita1 aKrishnamurty, Sailaja uhttps://library.ncl.res.in/content/silico-imine-based-ligand-engineering-calf-20-electrocatalytic-ammonia-production