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ONIOM study of dissociated hydrogen and water on ZnO surface

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dc.contributor.authorMartins, Joao B. L.
dc.contributor.authorTaft, Carlton A.
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.authorde Castro, Elton A. S.
dc.contributor.authorda Cunha, Wiliam F.
dc.contributor.authorPoliti, Jose R. S.
dc.contributor.authorGargano, Ricardo
dc.contributor.institutionUniversidade de Brasília (UnB)
dc.contributor.institutionCentro Brasileiro de Pesquisas Físicas (CBPF)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniv Estadual Goias
dc.date.accessioned2014-05-20T15:31:44Z
dc.date.available2014-05-20T15:31:44Z
dc.date.issued2012-10-05
dc.description.abstractONIOM calculations using CCSD theory have been performed to study the dissociation of hydrogen and water molecules on ZnO surface. Three different cluster models were used to study the influence of ONIOM layer size at the interaction energies and optimized geometries. The geometric results indicate a near tetrahedral geometry for the interaction of zinc and oxygen sites of dissociated water. The interaction energies are larger for the water dissociation. The ONIOM layer size has more influence on the interaction energies when compared with the geometric parameters and mainly for water dissociation. (c) 2012 Wiley Periodicals, Inc.en
dc.description.affiliationUniversidade de Brasilia (UnB), Inst Quim, Lab Quim Computac, BR-70904970 Brasilia, DF, Brazil
dc.description.affiliationCtr Brasileiro Pesquisas Fis, DMF, BR-22290180 Rio de Janeiro, RJ, Brazil
dc.description.affiliationUNESP, Inst Quim, BR-14801907 Araraquara, SP, Brazil
dc.description.affiliationUniversidade de Brasilia (UnB), Inst Fis, BR-70919970 Brasilia, DF, Brazil
dc.description.affiliationUniv Estadual Goias, BR-73807250 Formosa, Go, Brazil
dc.description.affiliationUnespUNESP, Inst Quim, BR-14801907 Araraquara, SP, Brazil
dc.description.sponsorshipFundação de Empreendimentos Científicos e Tecnológicos (FINATEC)
dc.description.sponsorshipFunpe/UnB
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.format.extent3223-3227
dc.identifierhttp://dx.doi.org/10.1002/qua.24147
dc.identifier.citationInternational Journal of Quantum Chemistry. Hoboken: Wiley-blackwell, v. 112, n. 19, p. 3223-3227, 2012.
dc.identifier.doi10.1002/qua.24147
dc.identifier.issn0020-7608
dc.identifier.urihttp://hdl.handle.net/11449/40797
dc.identifier.wosWOS:000308090300014
dc.language.isoeng
dc.publisherWiley-Blackwell
dc.relation.ispartofInternational Journal of Quantum Chemistry
dc.relation.ispartofjcr2.568
dc.relation.ispartofsjr1,003
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectONIOMen
dc.subjectZnOen
dc.subjectdissociationen
dc.subjectwateren
dc.subjecthydrogenen
dc.titleONIOM study of dissociated hydrogen and water on ZnO surfaceen
dc.typeArtigo
dcterms.licensehttp://olabout.wiley.com/WileyCDA/Section/id-406071.html
dcterms.rightsHolderWiley-blackwell
dspace.entity.typePublication
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Química, Araraquarapt
unesp.departmentBioquímica e Tecnologia - IQpt

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Araraquara - IQAR - Instituto de Química