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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| Date: | 2003 |
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| Main Authors: | , , |
| Format: | Article |
| Language: | English |
| Published: |
Інститут фізики конденсованих систем НАН України
2003
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| Series: | Condensed Matter Physics |
| Online Access: | http://dspace.nbuv.gov.ua/handle/123456789/120717 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | Calculation of adsorption and interaction mechanisms of O₂ and CO₂ molecules on BaTiO₃ surface / I.D. Sejkovskij, V.N. Zhiharev, Yu.V. Popik // Condensed Matter Physics. — 2003. — Т. 6, № 2(34). — С. 281-292. — Бібліогр.: 11 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| 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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