Abstract
To analyze the catalytic properties of heat shield materials of space vehicles a cluster model of oxygen atom adsorption on Al2O3 surface is constructed using density functional theory. The potential energy surface (PES) as a function of orientation of the O atom with this cluster is calculated. It was found that there are number of important PES features that will allow for description of heterogeneous catalytic processes using the application of molecular dynamics methods. Using the quasiclassical approach for modeling of heterogeneous recombination of oxygen atoms on the surface of a cluster the Eley‐Rideal mechanism was studied by molecular dynamics methods. Modeling results revealed that for the correct description of such processes, the PES has to be calculated by taking into account the internal relaxation of a portion of the top cluster layers.
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