Simulation of oxygen atom heterogeneous recombination on Al2O3 from ab initio approach

V. L. Kovalev; A. A. Kroupnov; M. Ju. Pogosbekian; L. P. Sukhanov

doi:10.1051/eucass/201203351

All issues

Volume 3 (2012)

10.1051/eucass/201203351

Abstract

Open Access

Issue		Volume 3, 2012 Progress in Flight Physics


Page(s)		351 - 364
Section		Chapter Four. Heat Transfer
DOI		https://doi.org/10.1051/eucass/201203351
Published online		29 January 2013

Progress in Flight Physics 3 (2012) 351-364

Simulation of oxygen atom heterogeneous recombination on Al₂O₃ from ab initio approach

V. L. Kovalev¹, A. A. Kroupnov², M. Ju. Pogosbekian² and L. P. Sukhanov³

¹ Department of Mechanics and Mathematics M. V. Lomonosov Moscow State University Leninskiye Gory 1, Moscow 119899, Russia
² Institute of Mechanics M. V. Lomonosov Moscow State University Michurinsky Prosp. 1, Moscow 119192, Russia
³ Russian Research Center Kurchatov Institute Kurchatov Sq. 1, Moscow 123182, Russia

Abstract

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 quasi-classical 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.