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Scandium-decorated MOF-5 as potential candidates for room-temperature hydrogen storage: A solution for the clustering problem in MOFs
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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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
Abstract [en]

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.
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Natural Sciences
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URN: urn:nbn:se:uu:diva-186757DOI: 10.1021/jp302852hISI: 000307748700004OAI: oai:DiVA.org:uu-186757DiVA: diva2:572916
Available from: 2012-11-29 Created: 2012-11-29 Last updated: 2017-12-07Bibliographically approved

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Ahuja, Rajeev

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