Modeling of catalytic activity of an Al2O3 surface on the basis of the first principles

The adsorption, desorption, impact, and associative heterogeneous recombination rate coefficients are determined for atomic oxygen in the temperature range between 500 and 2000 K on the basis of quantum chemical data on the energy of interaction of atomic and molecular oxygen with the clusters that model an α-Al₂0₃ surface. These coefficients are used to calculate the heterogeneous recombination probabilities and the heat fluxes to the surface under the conditions similar to those of the MESOX facility.