Simulation of oxygen atom adsorption on an $\mathrm{Al}_2\mathrm{O}_3$ surface by the density functional method

Several cluster models of oxygen atom adsorption on the $\mathrm{Al}_2\mathrm{O}_3$ surface are constructed on the basis of the density functional theory. The performed quantum chemical calculations allow one to reveal a number of important features of the potential energy surface for the subsequent description of heterogeneous catalytic processes with the use of molecular dynamics methods. The heterogeneous recombination of oxygen atoms is simulated according to the Eley–Rideal mechanism. It is shown that the potential energy surface should be used with consideration of the internal relaxation of surface monolayers to correctly describe the process under study.