01655nas a2200241 4500008004100000022001400041245017300055210006900228260011000297300001400407490000700421520067900428653002701107653001601134653002301150653001301173653001701186100001801203700002501221700001701246700001901263856013101282 2009 eng d a0376-471000aSelective binding of benzoquinone with a Pt-II-cyclophane constructed on the skeleton of N,N `-bis(salicylidene)-p-phenylenediamine: synthesis and spectroscopic studies0 aSelective binding of benzoquinone with a PtIIcyclophane construc aDR K S KRISHNAN MARG, PUSA CAMPUS, NEW DELHI 110 012, INDIAbNATL INST SCIENCE COMMUNICATION-NISCAIRcDEC a1644-16510 v483 a

The Schiff base NN'-bis(salicylidene)-p-phenylenediamine has been complexed with Pt(en)Cl-2 and the resulting Pt-II-cyclophane, [Pt(en)L](2)center dot 4PF(6), reacted with phenol, resorcinol, hydroquinone or benzoquinone in DMSO solution. Their binding has been monitored by the variation in the corresponding UV-visible and emission spectral patterns. The binding properties are compared with the earlier reported Zn-II-cyclophane [Zn(bpy)L](2) (bpy = 2,2'-bipyridine). A few solid adducts of phenol and benzoquinone with the Pt-II-cyclophane complex and hydroquinone as well as that of resorcinol with the Zn-cyclophane have also been synthesized and characterized.

10aCoordination chemistry10aCyclophanes10aMetallocyclophanes10aplatinum10aSchiff bases1 aKumari, Niraj1 aPrajapati, Rishikesh1 aDixit, Mudit1 aMishra, Lallan uhttps://library.ncl.res.in/content/selective-binding-benzoquinone-pt-ii-cyclophane-constructed-skeleton-nn-bissalicylidene-p-002480nas a2200229 4500008004100000022001400041245009600055210006900151260010600220300001600326490000700342520157700349653002701926653003001953653003001983653002102013653003202034100001702066700002402083700001602107856012702123 2011 eng d a0360-319900aAb initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-50 aAb initio and periodic DFT investigation of hydrogen storage on  aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcAUG a10816-108270 v363 a

The effect of light metal (M = Li, Be, Mg, and Al) decoration on the stability of metal organic framework MOF-5 and its hydrogen adsorption is investigated by ab initio and periodic density functional theory (DFT) calculations by employing models of the form BDC:M-2:nH(2) and MOF-5:M-2:nH(2), where BDC stands for the benzenedicarboxylate organic linker and MOF-5 represents the primitive unit cell. The suitability of the periodic DFT method employing the GGA-PBE functional is tested against MP2/6-311 + G* and MP2/cc-pVTZ molecular calculations. A correlation between the charge transfer and interaction energies is revealed. The metal-MOF-5 interactions are analyzed using the frontier molecular orbital approach. Difference charge density plots show that H-2 molecules get polarized due to the charge generated on the metal atom adsorbed over the BDC linker, resulting in electrostatic guest-host interactions. Our solid state results show that amongst the four metal atoms, Mg and Be decoration does not stabilize the MOF-5 to any significant extent. Li and Al decoration strengthened the H-2-MOE-5 interactions relative to the pure MOF-5 exhibited by the enhanced binding energies. The hydrogen binding energies for the Li- and Al-decorated MOF-5 were found to be sensible for allowing reversible hydrogen storage at ambient temperatures. A high hydrogen uptake of 4.3 wt.% and 3.9 wt.% is also predicted for the Li- and Al-decorated MOF-5, respectively. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

10aab initio calculations10aDensity functional theory10aHydrogen binding energies10aHydrogen storage10aMetal-Pi-Arene interactions1 aDixit, Mudit1 aMaark, Tuhina, Adit1 aPal, Sourav uhttps://library.ncl.res.in/content/ab-initio-and-periodic-dft-investigation-hydrogen-storage-light-metal-decorated-mof-5-001582nas a2200193 4500008004100000022001400041245013800055210006900193260007100262300001600333490000800349520080600357100001701163700002401180700002101204700001701225700001601242856013001258 2012 eng d a1932-744700aScandium-decorated MOF-5 as potential candidates for room-temperature hydrogen storage: a solution for the clustering problem in MOFs0 aScandiumdecorated MOF5 as potential candidates for roomtemperatu a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcAUG a17336-173420 v1163 a

Transition-metal-based systems show promising binding energy for hydrogen storage but suffer from clustering problem. The effect of light transition metal (M = Sc, Ti) decoration, boron substitution on the hydrogen storage properties of MOF-5, and clustering problem of metals has been investigated using ab initio density, functional theory. Our results of solid-tate calculations reveal that whereas Ti clusters strongly Sc atoms do not suffer from this problem when decorating MOF-5. Boron substitution on metal-decorated MOF-5 enhances the interaction energy of both the metals with MOF-5. Sc-decorated MOF-5 shows a hydrogen storage capacity of 5.81 wt % with calculated binding energies of 20-40 kJ/mol, which ensures the room-teniperature applicability of this hydrogen storage material.

1 aDixit, Mudit1 aMaark, Tuhina, Adit1 aGhatak, Kamalika1 aAhuja, Rajiv1 aPal, Sourav uhttps://library.ncl.res.in/content/scandium-decorated-mof-5-potential-candidates-room-temperature-hydrogen-storage-solution-002356nas a2200265 4500008004100000022001400041245016800055210006900223260010600292300001400398490000700412520129400419653003001713653002001743653001701763653002301780653004101803100002001844700001701864700002401881700001601905700001601921700002201937856013101959 2014 eng d a0360-319900aPhotoelectrochemical splitting of water with nanocrystalline Zn1-xMnxO thin films: first-principle DFT computations supporting the systematic experimental endeavor0 aPhotoelectrochemical splitting of water with nanocrystalline Zn1 aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcMAR a3637-36480 v393 a

Photoelectrochemical splitting of water with nanocrystalline Zn1-xMnxO thin films was investigated. ZnO thin films with 1, 3, 5 and 7% at. Mn incorporation were synthesized by sol gel method and characterized by X-Ray Diffraction (XRD) analysis, Scanning Electron Microscopy (SEM), Atomic Force Microscopy (AFM), X-ray Photoelectron spectroscopy (XPS), High Resolution Transmission Electron Microscopy (HR-TEM) and UV-Vis spectroscopy. Mn incorporation coupled with variation in sintering temperature led to significant microstructural changes, which tentatively influenced the magnitude of optical absorption and charge carrier mobility, thereby impacting the performance of such systems towards photoelectrochemical splitting of water. Electronic structure computations based on first principle density functional theory (DFT) revealed electronic states of Mn being responsible for the marginally recorded red shift in bandgap energy. Photoelectrochemical measurements using thin films of 1% at. Mn:ZnO sintered at 600 degrees C yielded 3 times enhanced photocurrent at zero bias due to improved optical absorption. Plausible explanations for the effect have also been offered. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

10aDensity functional theory10aHydrogen energy10aMn doped ZnO10aOptical properties10aPhotoelectrochemical water splitting1 aSharma, Vidhika1 aDixit, Mudit1 aSatsangi, Vibha, R.1 aDass, Sahab1 aPal, Sourav1 aShrivastav, Rohit uhttps://library.ncl.res.in/content/photoelectrochemical-splitting-water-nanocrystalline-zn1-xmnxo-thin-films-first-principle-001326nas a2200169 4500008004100000022001400041245007900055210006900134260007300203300001200276490000800288520069600296100001700992700002301009700001601032856010801048 2016 eng d a0009-261400aHydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study0 aHydrogen adsorption in ZIF7 A DFT and abinitio molecular dynamic aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcMAY a178-1820 v6513 a

Primary H-2 adsorption sites in a zeolitic imidazolate framework, ZIF-7, are identified using ab-initio density functional theory (DFT) based molecular dynamics annealing simulations. The simulations suggest several low energy adsorption sites. The effect of light transition metal decoration on hydrogen storage properties was studied. Our ab-intio DFT calculations illustrate that decorating the ZIF with Sc increases both the number of H-2 molecules, as well as the H-2 binding energy. The binding energy (similar to 25 kJ/mol per H-2) at 8H(2) loading in the pore, suggests that Sc-ZIFs can be potential candidates for hydrogen storage. (C) 2016 Elsevier B.V. All rights reserved.

1 aDixit, Mudit1 aMajor, Dan, Thomas1 aPal, Sourav uhttps://library.ncl.res.in/content/hydrogen-adsorption-zif-7-dft-and-ab-initio-molecular-dynamics-study02241nas a2200217 4500008004100000022001400041245016500055210006900220260000900289300001200298490000700310520143100317100002001748700001601768700001701784700002201801700002001823700002601843700002401869856013001893 2022 eng d a2044-475300aTantalum based single, double, and triple atom catalysts supported on g-C2N monolayer for effective nitrogen reduction reaction: a comparative DFT investigation0 aTantalum based single double and triple atom catalysts supported cJAN  a310-3190 v123 aDesign of efficient and low cost electrocatalysts for the reduction of N-2 molecule to NH3 in a green manner remains a great challenge in the 21st century. Herein, we have used density functional theory based first principle simulations to systematically investigate the nitrogen reduction reaction (NRR) ability of single, double, and triple Ta-atom catalysts anchored to C2N monolayer. Our results demonstrate that the single and triple Ta-atom catalysts anchored to C2N monolayer act as superior catalysts for the NRR via alternating and distal pathways as compared to the Ru(0001) stepped surface. In particular, the triple Ta-atom catalyst anchored to C2N shows enhanced NRR performance with a limiting potential of -0.72 V which is comparable to the experimentally reported Ru based single atom catalyst. Further, all the three catalysts were found to be highly selective for NRR with an enhanced ability to suppress the competitive hydrogen evolution reaction. Electronic structure analysis revealed that the enhanced ability of Ta-3@C2N catalyst to effectively capture and reduce N-2 molecule could be attributed to the built up of localized d states near the fermi level, thereby aiding in strong electron transfer into the antibonding orbitals of N-2. Thus, our findings propose a highly active catalyst for the NRR with an emphasis on the importance of triple atom-based catalysts for electrocatalytic applications.1 aRasool, Anjumun1 aAnis, Insha1 aDixit, Mudit1 aMaibam, Ashakiran1 aHassan, Afshana1 aKrishnamurty, Sailaja1 aDar, Manzoor, Ahmad uhttps://library.ncl.res.in/content/tantalum-based-single-double-and-triple-atom-catalysts-supported-g-c2n-monolayer-effective