On the Electrochemical Deposition and Dissolution of Divalent Metal Ions

dc.contributorUniv Ulm
dc.contributorUniversidade Estadual Paulista (Unesp)
dc.contributorUniv Nacl Litoral
dc.contributorUniv Nacl Cordoba
dc.creatorPinto, Leandro M. C. [UNESP]
dc.creatorQuaino, Paola
dc.creatorSantos, Elizabeth
dc.creatorSchmickler, Wolfgang
dc.date2014-12-03T13:08:58Z
dc.date2014-12-03T13:08:58Z
dc.date2014-01-13
dc.date.accessioned2023-09-09T09:48:53Z
dc.date.available2023-09-09T09:48:53Z
dc.identifierhttp://dx.doi.org/10.1002/cphc.201300856
dc.identifierChemphyschem. Weinheim: Wiley-v C H Verlag Gmbh, v. 15, n. 1, p. 132-138, 2014.
dc.identifier1439-4235
dc.identifierhttp://hdl.handle.net/11449/111774
dc.identifier10.1002/cphc.201300856
dc.identifierWOS:000329510500007
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/8761433
dc.descriptionThe 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.
dc.descriptionUniv Ulm, Inst Theoret Chem, D-89069 Ulm, Germany
dc.descriptionUniv Estadual Paulista, UNESP, Fac Ciencias, BR-17033360 Bauru, SP, Brazil
dc.descriptionUniv Nacl Litoral, Programa Electroquim Aplicada & Ingn Electroquim, Santa Fe, Argentina
dc.descriptionUniv Nacl Cordoba, Fac Matemat Astron & Fis, IFEG CONICET, RA-5000 Cordoba, Argentina
dc.descriptionUniv Estadual Paulista, UNESP, Fac Ciencias, BR-17033360 Bauru, SP, Brazil
dc.format132-138
dc.languageeng
dc.publisherWiley-Blackwell
dc.relationChemphyschem
dc.relation2.947
dc.relation1,280
dc.rightsAcesso restrito
dc.sourceWeb of Science
dc.subjectcorrosion
dc.subjectdensity functional theory
dc.subjectelectron transfer
dc.subjectmetal deposition
dc.subjectmolecular dynamics
dc.titleOn the Electrochemical Deposition and Dissolution of Divalent Metal Ions
dc.typeArtigo


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