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Calculation of adsorption and interaction mechanisms of O₂ and CO₂ molecules on BaTiO₃ surface

Calculation of adsorption and interaction mechanisms of O₂ and CO₂ molecules on BaTiO₃ surface

The paper presents the results of quantum chemical calculations using the extended Huckel method for adsorption of O₂ and CO molecules on BaTiO₃ surface. It is shown that on (001) surface, the physical adsorption is dominant, whereas on (002) surface the chemical adsorption prevails, the Ti ions...

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Bibliographic Details
Main Authors: Sejkovskij, I.D., Zhiharev, V.N., Popik, Yu.V.
Format: Article
Language:English
Published: Інститут фізики конденсованих систем НАН України 2003
Series:Condensed Matter Physics
Online Access:http://dspace.nbuv.gov.ua/handle/123456789/120717
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Summary:The paper presents the results of quantum chemical calculations using the extended Huckel method for adsorption of O₂ and CO molecules on BaTiO₃ 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 CO₂ are considered.

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