Analysis of heterogeneous recombination of oxygen atoms on aluminum oxide by methods of quantum mechanics and classical dynamics |
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| Authors: | Valery L Kovalev Alexander A Krupnov Michail Yu Pogosbekyan Leonid P Sukhanov |
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| Institution: | 1. Department of Mechanics and Mathematics, M.V. Lomonosov Moscow State University, 119899 Leninskiye Gory 1, Moscow, Russia;2. Institute of Mechanics, M.V. Lomonosov Moscow State University, 119192 Michurinsky pr. 1, Moscow, Russia;3. Russian Research Center (Kurchatov Institute), 123182 Kurchatov Square 1, Moscow, Russia;1. Aeronautics and Aerospace Department, von Karman Institute for Fluid Dynamics, Chaussée de Waterloo 72, 1640 Rhode-Saint-Genèse, Belgium;2. Molecular Physics Program, SRI International, 333 Ravenswood Avenue, Menlo Park, CA 94025, USA;3. Department of Materials and Chemistry, Research Group of Electrochemical and Surface Engineering, Vrije Universiteit Brussel, Pleinlaan 2, B-1050 Brussels, Belgium;1. Center for Atomic and Molecular Technologies, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan;2. Department of Chemistry, Biology, and Environmental Science, Nara Women’s University, Nara, Nara 630-8506, Japan;3. National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, Osaka 563-8577, Japan;1. Abteilung Organische Chemie I, Universität Ulm, Albert Einstein Allee 11, D-89069 Ulm, Germany;2. Dipartimento di Scienze del Farmaco, Università G. D’Annunzio, Via dei Vestini 31, I-66100 Chieti, Italy;3. Dipartimento di Chimica e Tecnologie del Farmaco, Università degli Studi di Roma La Sapienza, P.le A. Moro 5, I-00185 Roma, Italy;1. von Karman Institute for Fluid Dynamics, Belgium;2. Université de Sherbrooke, 2500 boul. de l’Université, Sherbrooke, QC J1K 2R1, Canada |
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| Abstract: | To analyze the catalytic properties of heat shield materials of space vehicles, the cluster models of the adsorption of oxygen atoms on aluminum oxide are constructed and the corresponding potential energy surface is calculated on the basis of the density functional theory. Quantum-mechanical calculations showed that it is necessary to take into account the relaxation of the surface monolayers. Using this surface in molecular dynamics, calculations made it possible to obtain the probabilities of the heterogeneous recombination of oxygen atoms on the α-Al2O3 surface, which are in good agreement with experimental data. The calculations performed substantially decrease the amount of experimental investigations necessary reliably to describe the heterogeneous catalysis on promising reusable heat shield coatings for analyzing heat transfer during spacecraft entry into the atmosphere. |
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