01582nas 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<p>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.</p>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-0