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

Mudit Dixit, Tuhina Adit Maark, Kamalika Ghatak, Rajiv Ahuja, Sourav Pal

Research output: Contribution to journalArticlepeer-review

35 Scopus citations

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-temperature applicability of this hydrogen storage material.

Original languageEnglish (US)
Pages (from-to)17336-17342
Number of pages7
JournalJournal of Physical Chemistry C
Volume116
Issue number33
DOIs
StatePublished - Aug 23 2012
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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