Modeling of Structure and Reactivity of Model Oxide Surfaces from All-Electron Density Functional Theory Calculations with Periodic Boundary Conditions

May 1, 2000

Book Chapter

Modeling of Structure and Reactivity of Model Oxide Surfaces from All-Electron Density Functional Theory Calculations with Periodic Boundary Conditions

Abstract

A primary objective in heterogeneous catalysis science is to correlate the atomic level properties of the catalysts to their observed macroscopic behavior. A wide variety of surface techniques and sophisticated theoretical approaches have been employed to realize this goal. Ab initio calculations based on a density-functional all electon approach using localized Gaussian basis sets have been used by us to study some model systems: the clean surfaces of MgO(100) and CaO(100), absorbed CO on MgO(100) and Ca(100), a simple model of supported metal catalysts consisting of alkali atom monolayer on MgO(100), and finally the interaction of CO with these model supported metal catalysts. In this article, we summarize the results obtained from these representatives case studies and discuss our contribution in the area of theoretical evaluation of the surface structure and reactivity of alkaline-earth metal oxides.

Revised: February 16, 2005 | Published: May 1, 2000

Citation

Alfonso D., J.A. Snyder, J.E. Jaffe, A.C. Hess, and M.S. Gutowski. 2000. Modeling of Structure and Reactivity of Model Oxide Surfaces from All-Electron Density Functional Theory Calculations with Periodic Boundary Conditions. In Recent Research Developments in Physical Chemistry, edited by S.G. Pandalai. 195-218. Trivandrum:Transworld Research Network. PNNL-SA-42910.