Modeling of catalytic activity of an $\mathrm{Al}_2\mathrm{O}_3$ surface on the basis of the first principles

A. A. Buchachenko   ; V. L. Kovalev   ; A. A. Krupnov

Vestnik Moskovskogo universiteta. Matematika, mehanika, no. 1 (2013), pp. 38-44

Résumé

The adsorption, desorption, impact, and associative heterogeneous recombination rate coefficients of atomic oxygen on the $\alpha$-$\mathrm{Al}_2\mathrm{O}_3$ 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.

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