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

Synthesis, Characterization and Catalytic Activity of Supported NiMo Catalysts

Morphological and magnetic properties of cobalt nanoclusters electrodeposited onto HOPG

Kinetics of Polypyrrole Films Doped with Sulphate Ions Electrodeposited Over Graphite - Epoxy Resin ...

Do Spiroarsoranes Exhibit Polytopal Equilibrium in Solution?

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

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

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

Copper Electrodeposition On Glassy Carbon And Highly Oriented Pyrolytic Graphite Substrates From Per...

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