CALCULATION OF ADSORPTION AND INTERACTION MECHANISMS OF O$_2$ AND
CO$_2$ MOLECULES ON BATIO$_3$ SURFACE
Author(s): I.D.Sejkovskij, V.N.Zhiharev, Yu.V.Popik (Uzhgorod National University, 54~Voloshin~Str., 88000 Uzhgorod, Ukraine)
The paper presents the results of quantum chemical calculations using the extended Huckel method for adsorption of O$_2$ and CO molecules on BaTiO$_3$ surface. It is shown that on (001) surface, the physical adsorption is dominant, whereas on (002) surface the chemical adsorption prevails, the Ti ions being the most active adsorption centres. The possible dissociation mechanisms of the adsorbed oxygen molecule and a heterogeneous oxidation reaction of CO in CO$_2$ are considered.
Key words: surface, electron density, semiempirical quantum
chemical methods and calculations, adatoms, clusters, barium
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