Scandium-decorated MOF-5 as potential candidates for room-temperature hydrogen storage: A solution for the clustering problem in MOFs
2012 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 116, no 33, 17336-17342 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2012. Vol. 116, no 33, 17336-17342 p.
Ab initio density functional theories (DFT), Clustering problems, Hydrogen storage capacities, Hydrogen storage materials, Hydrogen storage properties, Interaction energies, Light transition metals, Room temperature
IdentifiersURN: urn:nbn:se:kth:diva-106973DOI: 10.1021/jp302852hISI: 000307748700004ScopusID: 2-s2.0-84868598387OAI: oai:DiVA.org:kth-106973DiVA: diva2:574243
FunderEU, FP7, Seventh Framework ProgrammeFormas
QC 201212052012-12-052012-12-052013-01-07Bibliographically approved