Scandium-decorated MOF-5 as potential candidates for room-temperature hydrogen storage: a solution for the clustering problem in MOFs

TitleScandium-decorated MOF-5 as potential candidates for room-temperature hydrogen storage: a solution for the clustering problem in MOFs
Publication TypeJournal Article
Year of Publication2012
AuthorsDixit, M, Maark, TAdit, Ghatak, K, Ahuja, R, Pal, S
JournalJournal of Physical Chemistry C
Volume116
Issue33
Pagination17336-17342
Date PublishedAUG
ISSN1932-7447
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.

DOI10.1021/jp302852h
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)4.814
Divison category: 
Physical and Materials Chemistry