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作者机构:Department of Physics Applied Physics and Astronomy Rensselaer Polytechnic Institute Troy New York 12180 USA National Renewable Energy Laboratory Golden Colorado 80401 USA Graduate School of Nanoscience and Technology (WCU) Korea Advanced Institute of Science and Technology Daejeon 305-701 Korea Department of Chemistry Institute for Functional Nanomaterials University of Puerto Rico San Juan Puerto Rico 00931
出 版 物:《Physical Review Letters》 (Phys Rev Lett)
年 卷 期:2010年第104卷第23期
页 面:236101-236101页
核心收录:
基 金:DOE/OS/BES DOE/EERE [DE-AC36-08GO28308, J30546/J90336] NSF [CHE-0716718] Institute for Functional Nanomaterials (NSF) NRFK [R31-2008-000-10071-0]
摘 要: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.