DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lee, Kyuho | ko |
dc.contributor.author | Kim, Yong-Hyun | ko |
dc.contributor.author | Sun, Y. Y. | ko |
dc.contributor.author | West, D. | ko |
dc.contributor.author | Zhao, Yufeng | ko |
dc.contributor.author | Chen, Zhongfang | ko |
dc.contributor.author | Zhang, S. B. | ko |
dc.date.accessioned | 2013-03-11T00:41:57Z | - |
dc.date.available | 2013-03-11T00:41:57Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2010-06 | - |
dc.identifier.citation | PHYSICAL REVIEW LETTERS, v.104, no.23 | - |
dc.identifier.issn | 0031-9007 | - |
dc.identifier.uri | http://hdl.handle.net/10203/97829 | - |
dc.description.abstract | 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. | - |
dc.language | English | - |
dc.publisher | AMER PHYSICAL SOC | - |
dc.subject | SADDLE-POINTS | - |
dc.subject | STORAGE | - |
dc.subject | MODEL | - |
dc.subject | DYNAMICS | - |
dc.subject | KINETICS | - |
dc.subject | METHANE | - |
dc.subject | DESIGN | - |
dc.subject | MOFS | - |
dc.title | Hole-Mediated Hydrogen Spillover Mechanism in Metal-Organic Frameworks | - |
dc.type | Article | - |
dc.identifier.wosid | 000278477600011 | - |
dc.identifier.scopusid | 2-s2.0-77953270871 | - |
dc.type.rims | ART | - |
dc.citation.volume | 104 | - |
dc.citation.issue | 23 | - |
dc.citation.publicationname | PHYSICAL REVIEW LETTERS | - |
dc.identifier.doi | 10.1103/PhysRevLett.104.236101 | - |
dc.contributor.localauthor | Kim, Yong-Hyun | - |
dc.contributor.nonIdAuthor | Lee, Kyuho | - |
dc.contributor.nonIdAuthor | Sun, Y. Y. | - |
dc.contributor.nonIdAuthor | West, D. | - |
dc.contributor.nonIdAuthor | Zhao, Yufeng | - |
dc.contributor.nonIdAuthor | Chen, Zhongfang | - |
dc.contributor.nonIdAuthor | Zhang, S. B. | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | SADDLE-POINTS | - |
dc.subject.keywordPlus | STORAGE | - |
dc.subject.keywordPlus | MODEL | - |
dc.subject.keywordPlus | DYNAMICS | - |
dc.subject.keywordPlus | KINETICS | - |
dc.subject.keywordPlus | METHANE | - |
dc.subject.keywordPlus | DESIGN | - |
dc.subject.keywordPlus | MOFS | - |
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