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

Influence of the Cation Nature of the Sulphate Salt on the Electrochemical Synthesis of Sulfate-Dope...

The role of temperature in copper electrocrystallization in ammoniachloride solutions

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

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

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

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

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

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

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

A Voltammetric Study Of The Underpotential Deposition Of Cobalt Onto A Glassy Carbon Electrode