DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, Yong-Hyun | ko |
dc.contributor.author | Kang, J | ko |
dc.contributor.author | Wei, SH | ko |
dc.date.accessioned | 2013-03-09T14:03:53Z | - |
dc.date.available | 2013-03-09T14:03:53Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2010-12 | - |
dc.identifier.citation | PHYSICAL REVIEW LETTERS, v.105, no.23 | - |
dc.identifier.issn | 0031-9007 | - |
dc.identifier.uri | http://hdl.handle.net/10203/96553 | - |
dc.description.abstract | The experimentally observed enhancement of hydrogen adsorption in Cu-2-tetracarboxylate paddle-wheel frameworks is investigated by ab initio density-functional theory calculations. We reveal that the puzzling enhancement is due to the effective orbital coupling between the occupied H-2 sigma and the unoccupied Cu 4s-derived states. The nontrivial dihydrogen-metal sigma-s interaction is enabled by a strong localization of the Cu 4s orbital after hybridizing with the neighboring oxygen 2p orbitals. Based on this understanding, we predict that the dihydrogen-metal interaction can be further increased by alloying Cu with s-orbital element Zn or Mg. | - |
dc.language | English | - |
dc.publisher | AMER PHYSICAL SOC | - |
dc.subject | ORGANIC FRAMEWORKS | - |
dc.subject | HYDROGEN STORAGE | - |
dc.subject | SITES | - |
dc.subject | COORDINATION | - |
dc.subject | ADSORPTION | - |
dc.title | Origin of Enhanced Dihydrogen-Metal Interaction in Carboxylate Bridged Cu(2)-Paddle-Wheel Frameworks | - |
dc.type | Article | - |
dc.identifier.wosid | 000286736800017 | - |
dc.identifier.scopusid | 2-s2.0-78649858182 | - |
dc.type.rims | ART | - |
dc.citation.volume | 105 | - |
dc.citation.issue | 23 | - |
dc.citation.publicationname | PHYSICAL REVIEW LETTERS | - |
dc.identifier.doi | 10.1103/PhysRevLett.105.236105 | - |
dc.contributor.localauthor | Kim, Yong-Hyun | - |
dc.contributor.nonIdAuthor | Kang, J | - |
dc.contributor.nonIdAuthor | Wei, SH | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | ORGANIC FRAMEWORKS | - |
dc.subject.keywordPlus | HYDROGEN STORAGE | - |
dc.subject.keywordPlus | SITES | - |
dc.subject.keywordPlus | COORDINATION | - |
dc.subject.keywordPlus | ADSORPTION | - |
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