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Simulation of oxygen atom adsorption on an Al 2 O 3 surface by the density functional method

Simulation of oxygen atom adsorption on an Al 2 O 3 surface by the density functional method,10.3103/S0027133010040035,Moscow University Mechanics Bul

Simulation of oxygen atom adsorption on an Al 2 O 3 surface by the density functional method  
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Several cluster models of oxygen atom adsorption on an Al2O3 surface are constructed on the basis of the density functional method. The performed quantum mechanical computations allow one to reveal a number of important features of the potential energy surface to describe the 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.
Journal: Moscow University Mechanics Bulletin , vol. 65, no. 4, pp. 85-89, 2010
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