期刊
PHYSICAL REVIEW LETTERS
卷 104, 期 23, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.104.236101
关键词
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资金
- DOE/OS/BES
- DOE/EERE [DE-AC36-08GO28308, J30546/J90336]
- NSF [CHE-0716718]
- Institute for Functional Nanomaterials (NSF) [0701525]
- NRFK [R31-2008-000-10071-0]
- Ministry of Education, Science & Technology (MoST), Republic of Korea [R31-2008-000-10071-0] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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.
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