Scandium-decorated MOF-5 as potential candidates for room-temperature hydrogen storage: a solution for the clustering problem in MOFs
Title | Scandium-decorated MOF-5 as potential candidates for room-temperature hydrogen storage: a solution for the clustering problem in MOFs |
Publication Type | Journal Article |
Year of Publication | 2012 |
Authors | Dixit, M, Maark, TAdit, Ghatak, K, Ahuja, R, Pal, S |
Journal | Journal of Physical Chemistry C |
Volume | 116 |
Issue | 33 |
Pagination | 17336-17342 |
Date Published | AUG |
ISSN | 1932-7447 |
Abstract | 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. |
DOI | 10.1021/jp302852h |
Type of Journal (Indian or Foreign) | Foreign |
Impact Factor (IF) | 4.814 |