01326nas 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<p>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.</p>1 aDixit, Mudit1 aMajor, Dan, Thomas1 aPal, Sourav  uhttps://library.ncl.res.in/content/hydrogen-adsorption-zif-7-dft-and-ab-initio-molecular-dynamics-study