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dc.contributor.authorPinto, Leandro M. C. [UNESP]
dc.contributor.authorQuaino, Paola
dc.contributor.authorSantos, Elizabeth
dc.contributor.authorSchmickler, Wolfgang
dc.date.accessioned2014-12-03T13:08:58Z
dc.date.available2014-12-03T13:08:58Z
dc.date.issued2014-01-13
dc.identifierhttp://dx.doi.org/10.1002/cphc.201300856
dc.identifier.citationChemphyschem. Weinheim: Wiley-v C H Verlag Gmbh, v. 15, n. 1, p. 132-138, 2014.
dc.identifier.issn1439-4235
dc.identifier.urihttp://hdl.handle.net/11449/111774
dc.description.abstractThe deposition of Cu2+ and Zn2+ from aqueous solution has been investigated by a combination of classical molecular dynamics, density functional theory, and a theory developed by the authors. For both cases, the reaction proceeds through two one-electron steps. The monovalent ions can get close to the electrode surface without losing hydration energy, while the divalent ions, which have a stronger solvation sheath, cannot. The 4s orbital of Cu interacts strongly with the sp band and more weakly with the d band of the copper surface, while the Zn4s orbital couples only to the sp band of Zn. At the equilibrium potential for the overall reaction, the energy of the intermediate Cu+ ion is only a little higher than that of the divalent ion, so that the first electron transfer can occur in an outer-sphere mode. In contrast, the energy of the Zn+ ion lies too high for a simple outer-sphere reaction to be favorable; in accord with experimental data this suggests that this step is affected by anions.en
dc.format.extent132-138
dc.language.isoeng
dc.publisherWiley-Blackwell
dc.relation.ispartofChemphyschem
dc.sourceWeb of Science
dc.subjectcorrosionen
dc.subjectdensity functional theoryen
dc.subjectelectron transferen
dc.subjectmetal depositionen
dc.subjectmolecular dynamicsen
dc.titleOn the Electrochemical Deposition and Dissolution of Divalent Metal Ionsen
dc.typeArtigo
dcterms.licensehttp://olabout.wiley.com/WileyCDA/Section/id-406071.html
dcterms.rightsHolderWiley-Blackwell
dc.contributor.institutionUniv Ulm
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniv Nacl Litoral
dc.contributor.institutionUniv Nacl Cordoba
dc.description.affiliationUniv Ulm, Inst Theoret Chem, D-89069 Ulm, Germany
dc.description.affiliationUniv Estadual Paulista, UNESP, Fac Ciencias, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUniv Nacl Litoral, Programa Electroquim Aplicada & Ingn Electroquim, Santa Fe, Argentina
dc.description.affiliationUniv Nacl Cordoba, Fac Matemat Astron & Fis, IFEG CONICET, RA-5000 Cordoba, Argentina
dc.description.affiliationUnespUniv Estadual Paulista, UNESP, Fac Ciencias, BR-17033360 Bauru, SP, Brazil
dc.identifier.doi10.1002/cphc.201300856
dc.identifier.wosWOS:000329510500007
dc.rights.accessRightsAcesso restrito
unesp.author.orcid0000-0002-6035-8827[1]
unesp.author.orcid0000-0002-9417-433X[3]
dc.relation.ispartofjcr2.947
dc.relation.ispartofsjr1,280
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