Modeling of catalytic activity on the Al2O3 surface on the basis of the first-principles / A. A. Buchachenko, V. L. Kovalev, A. A. Krupnov. // Vestnik Moskovskogo Universiteta. Seriya 1. Matematika. Mekhanika. 2013. № 1. P. 38-44 [Moscow Univ. Math. Bulletin. Vol. 72, N 2, 2017. P. 0].
The adsorption, desorption, impact, and associative heterogeneous recombination rate coefficients of atomic oxygen on the α-Al2O3 surface are determined in the 500-2000 K temperature range from the first-principle calculations on the interaction of oxygen atom and molecule with alumina clusters. These coefficients are used to calculate recombination coefficients and heat fluxes to the surface under the conditions similar to those of the MESOX test facility.
Key words: thermal protection coating, catalytic activity, heterogeneous recombination, atomic oxygen.