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

A. A. Buchachenko, V. L. Kovalev, A. A. Krupnov

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)8-14
Number of pages7
JournalMoscow University mechanics bulletin
Volume68
Issue number1
DOIs
Publication statusPublished - Feb 2013
Externally publishedYes

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