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MNDO theoretical study of ethanol decomposition process on SnO2 surfaces

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dc.contributor.authorAntunes, SRM
dc.contributor.authorSantos, J. D.
dc.contributor.authorAntunes, A. C.
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.authorVarela, José Arana [UNESP]
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-20T15:26:31Z
dc.date.available2014-05-20T15:26:31Z
dc.date.issued1995-11-20
dc.description.abstractAn MNDO study has been carried out to analyze the decomposition process of the ethanol molecule on a SnO2 surface. A (SnO2)(7) (110) model has been selected to represent the surface. The decomposition process has been monitored by selection of a hydrogen-alpha-carbon distance of the ethanol molecule as reaction coordinate, This minimum energy pro file shows a maximum of 186 kJ mol(-1), and in the transition state there is a transfer of hydrogen-alpha-carbon to the SnO2 surface. There is also the interaction between the alcohol hydroxyls and the two oxygens of the oxide.en
dc.description.affiliationUNIV FED SAO CARLOS,DEPT QUIM,BR-13565905 SAO CARLOS,BRAZIL
dc.description.affiliationUNIV ESTADUAL PAULISTA,INST QUIM,BR-14800900 ARARAQUARA,SP,BRAZIL
dc.description.affiliationUnespUNIV ESTADUAL PAULISTA,INST QUIM,BR-14800900 ARARAQUARA,SP,BRAZIL
dc.format.extent153-159
dc.identifierhttp://dx.doi.org/10.1016/0166-1280(95)04287-G
dc.identifier.citationTheochem-Journal of Molecular Structure. Amsterdam: Elsevier B.V., v. 357, n. 1-2, p. 153-159, 1995.
dc.identifier.doi10.1016/0166-1280(95)04287-G
dc.identifier.issn0166-1280
dc.identifier.urihttp://hdl.handle.net/11449/36675
dc.identifier.wosWOS:A1995TG35300018
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofTheochem-Journal of Molecular Structure
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.titleMNDO theoretical study of ethanol decomposition process on SnO2 surfacesen
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
dspace.entity.typePublication
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Química, Araraquarapt
unesp.departmentBioquímica e Tecnologia - IQARpt
unesp.departmentFísico-Química - IQARpt

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Araraquara - IQAR - Instituto de Química