DFT study on the water-assisted mechanism for the reaction between VO+ and NH3 to yield VNH+ and H2O

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dc.contributor.authorGracia, L.
dc.contributor.authorAndres, J.
dc.contributor.authorBeltran, A.
dc.contributor.authorSambrano, J. R.
dc.contributor.institutionUniv Jaume 1
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-20T15:25:55Z
dc.date.available2014-05-20T15:25:55Z
dc.date.issued2006-08-31
dc.description.abstractOn the basis of DFT calculations, an understanding on the catalytic effect of water in the dehydration reaction between VO+ and NH3 to yield VNH+ and H2O has been obtained. The Gibbs free energy profiles point out that the global process involves two consecutive hydrogen shifts from the nitrogen to the oxygen atom. The catalytic role is achieved by a water assisted mechanism in which water acts as proton donor and acceptor, via transition structures corresponding to a six-membered rings. The corresponding stationary points lie below both the entrance VO+ + NH3, and VNH+ + H2O, channels. (c) 2006 Elsevier B... All rights reserved.en
dc.description.affiliationUniv Jaume 1, Dept Ciencies Expt, Castellon de La Plana 12080, Spain
dc.description.affiliationUniv Estadual Paulista, DM, Lab Simulacao Mol, BR-17033360 Bauru, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, DM, Lab Simulacao Mol, BR-17033360 Bauru, Brazil
dc.format.extent265-270
dc.identifierhttp://dx.doi.org/10.1016/j.cplett.2006.06.096
dc.identifier.citationChemical Physics Letters. Amsterdam: Elsevier B.V., v. 427, n. 4-6, p. 265-270, 2006.
dc.identifier.doi10.1016/j.cplett.2006.06.096
dc.identifier.issn0009-2614
dc.identifier.urihttp://hdl.handle.net/11449/36241
dc.identifier.wosWOS:000240160900006
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofChemical Physics Letters
dc.relation.ispartofjcr1.686
dc.relation.ispartofsjr0,656
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.titleDFT study on the water-assisted mechanism for the reaction between VO+ and NH3 to yield VNH+ and H2Oen
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
unesp.author.orcid0000-0001-9684-2568[1]
unesp.author.orcid0000-0003-0232-3957[2]
unesp.author.orcid0000-0001-9665-5527[3]

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