Enhanced dihydrogen adsorption in symmetry-lowered metal-porphyrin-containing frameworks

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dc.contributor.authorKim, Yong-Hyunko
dc.contributor.authorSun, YYko
dc.contributor.authorChoi, WIko
dc.contributor.authorKang, Jko
dc.contributor.authorZhang, SBko
dc.date.accessioned2013-03-09T16:25:10Z-
dc.date.available2013-03-09T16:25:10Z-
dc.date.created2012-02-06-
dc.date.created2012-02-06-
dc.date.issued2009-12-
dc.identifier.citationPHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.11, no.48, pp.11400 - 11403-
dc.identifier.issn1463-9076-
dc.identifier.urihttp://hdl.handle.net/10203/96854-
dc.description.abstractPorphyrin is a very important component of natural and artificial catalysis and oxygen delivery in blood. Here, we report that, based on first-principles density-functional calculations, a hydrogen molecule can be adsorbed non-dissociatively onto Ti-, V-, and Fe-porphyrins, similar to oxygen adsorption in heme-containing proteins, with a significant energy gain, greater than 0.3 eV per H(2). The dihydrogen-heme complex will be non-magnetic, as is oxyhemoglobin. In contrast to the backward electron donation of Fe(III)-O(2)(-) in oxyhemoglobin, the dihydrogen binding originates from electron donation from H(2) to the Fe(II). We have identified that the local symmetry of the transition metal center of porphyrins uniquely determines the binding strength, and, thus, one can even manipulate the strength by intentionally and systematically breaking symmetry.-
dc.languageEnglish-
dc.publisherROYAL SOC CHEMISTRY-
dc.subjectORGANIC FRAMEWORKS-
dc.subjectHYDROGEN STORAGE-
dc.subjectSITES-
dc.subjectHEMOGLOBIN-
dc.subjectCOMPLEXES-
dc.subjectBINDING-
dc.subjectHEME-
dc.titleEnhanced dihydrogen adsorption in symmetry-lowered metal-porphyrin-containing frameworks-
dc.typeArticle-
dc.identifier.wosid000272271400005-
dc.identifier.scopusid2-s2.0-71749121394-
dc.type.rimsART-
dc.citation.volume11-
dc.citation.issue48-
dc.citation.beginningpage11400-
dc.citation.endingpage11403-
dc.citation.publicationnamePHYSICAL CHEMISTRY CHEMICAL PHYSICS-
dc.identifier.doi10.1039/b913711d-
dc.contributor.localauthorKim, Yong-Hyun-
dc.contributor.nonIdAuthorSun, YY-
dc.contributor.nonIdAuthorChoi, WI-
dc.contributor.nonIdAuthorKang, J-
dc.contributor.nonIdAuthorZhang, SB-
dc.type.journalArticleArticle-
dc.subject.keywordPlusORGANIC FRAMEWORKS-
dc.subject.keywordPlusHYDROGEN STORAGE-
dc.subject.keywordPlusSITES-
dc.subject.keywordPlusHEMOGLOBIN-
dc.subject.keywordPlusCOMPLEXES-
dc.subject.keywordPlusBINDING-
dc.subject.keywordPlusHEME-
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