Simulation of Oxygen Atom Heterogeneous Recombination on the Al2O3 via AB Initio Approach

摘要

To analyze the catalytic properties of heat shield materials of space vehicles the cluster model of oxygen atom adsorption on Al2O3 surface is constructed on the basis of density functional theory. The potential energy surface (PES) corresponding to orientation interaction of the O atom with this cluster is calculated. It was found a number of important PES features for subsequent description of heterogeneous catalytic processes with an application of molecular dynamics methods. In the framework of quasiclassical approach the modeling of heterogeneous recombination of oxygen atoms on the surface of cluster through Eley-Rideal mechanism was conducted by molecular dynamics methods. Modeling results revealed that for correct description of investigated process PES has to be calculated with taking into account internal relaxation of some top cluster layers.