Producción Científica Profesorado

A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on Ag(100) surfaces modeled as Finite Clusters



Mendoza Huizar, Luis Humberto

2006

A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on Ag(100) surfaces modeled as Finite Clusters". Clara Hilda Rios-Reyes, Rosa Luz Camacho-Mendoza and Luis Humberto Mendoza-Huízar. ISSN 1870-249X


Abstract


A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on silver surfaces with (100) orientation and modeled as finite clusters is reported. From Hartree- Fock and Density Functional Theory calculations with the LANL1MB and LANL2DZ basis set, we found that the electrophilic active sites are extended and they are formed by a group of atoms. The nucleophilic active sites were located on hollow positions. The numbers of electrophilic and nucleophilic active sites were 1.86X1014 and 5.98X1014 active sites cm-2 respectively.



Producto de Investigación




Artículos relacionados

Nucleation and growth of cobalt onto different substrates: Part I. Underpotential deposition onto a ...

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

Chemical Reactivity of Atrazine Employing the Fukui Function

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

Nucleation and growth of cobalt onto different substrates: Part II. The upd-opd transition onto a go...

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

A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on Ag...

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

Cobalt electrodeposition on polycrystalline palladium. Influence of temperature on kinetic parameter...

Characterization of Main Anthocyanins Extracted from Pericarp Blue Corn by MALDI-ToF MS