Producción Científica Profesorado

Quantum chemical study of the electrochemical reduction of the [Co(H2O)6]2+ and [Co(NH3)5(H2O)]2+ ions



Mendoza Huizar, Luis Humberto

2001

Quantum chemical study of the electrochemical reduction of the [Co(H2O)(6)](2+) and [Co(NH3)(5)(H2O)](2+) ions. L.H Mendoza-Huizara, M Palomar-Pardavé, Juvencio Robles. http://dx.doi.org/10.1016/S0013-4686(01)00504-7


Abstract


The electrochemical discharges of metallic ions onto the electrode surface require two fundamental steps: the charge transfer reaction and partial or/and total desolvation. Nevertheless, it is still unknown which comes first. A full (molecular) understanding of how these steps occur is still lacking. Since this phenomenon occurs at the molecular and electronic level, we have performed a quantum chemical study for the specific case of Co(II) ions (forming pH-dependent complexes [Co(H2O)6]2+ and [Co(NH3)5(H2O)]2+). We compute the energetics of possible reduction routes for these Co ion complexes, to find out whether the reduction or desolvation takes place first for each complex and to assess the influence of the coordination sphere along the processes. We have performed the electronic structure calculations at the PM3 semiempirical, HartreeFock pseudopotential ab initio and density functional theory levels. Our results, for all calculations, suggest that the coordination sphere may aid in the electron transfer and that charge transfer and reduction before desolvation are energetically more favorable for these complexes.



Producto de Investigación




Artículos relacionados

Análisis del Comportamiento Presión-Temperatura en la Transición Isotrópico-Nemático del p-Azoxianis...

Nucleation and Growth Kinetics of Electrodeposited Sulfate-Doped Polypyrrole: Determination of the D...

Cobalt electrodeposition onto highly oriented pyrolytic graphite (HOPG) electrode from ammonium sulf...

Analysis of the experimental pressuretemperature behavior in the isotropicnematic phase transition f...

Synthesis and crystal structures of cis-palladium(II) and cis-platinum(II) complexes containing di...

Bioacumulación y daños genotóxicos en Pez Cebra (Danio rerio) por arsénico en aguas de Zimapán, Hida...

Potentiometric behavior of graphite-epoxy electrochemical transducers towards anions, cations and pH...

Synthesis of Zn compounds derived from 1H-benzimidazol-2-ylmethanamine

Effect of TiO2-Al2O3 sol-gel supports on the superficial Ni and Mo species in oxidized and sulfided ...

Efecto de la composición del soporte sobre las estructuras superficiales de óxidos de níquel y molib...