Hole-Mediated Hydrogen Spillover Mechanism in Metal-Organic Frameworks

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Hydrogen spillover on carbon-based systems has been proposed as a viable alternative for room-temperature storage. Given the strength of the C-H bonds, however, it is unclear if spillover indeed takes place in such materials. We performed a first-principles study of H spillover on IRMOF-1. Spillover becomes thermodynamically stable only at high H coverage with a calculated Gibbs free energy of -14 kJ/mol at ambient condition. In general, however, spillover may not proceed due to high-energy states at lower H coverage. We propose that hole doping can substantially lower the energies as well as barriers to enable spillover at ambient conditions.
Publisher
AMER PHYSICAL SOC
Issue Date
2010-06
Language
English
Article Type
Article
Keywords

SADDLE-POINTS; STORAGE; MODEL; DYNAMICS; KINETICS; METHANE; DESIGN; MOFS

Citation

PHYSICAL REVIEW LETTERS, v.104, no.23

ISSN
0031-9007
DOI
10.1103/PhysRevLett.104.236101
URI
http://hdl.handle.net/10203/97829
Appears in Collection
NT-Journal Papers(저널논문)
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