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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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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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irk-123456789-1207172017-06-13T03:03:13Z Calculation of adsorption and interaction mechanisms of O₂ and CO₂ molecules on BaTiO₃ surface Sejkovskij, I.D. Zhiharev, V.N. Popik, Yu.V. 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. У роботі наведено результати квантово-хімічних розрахунків розширеним методом Хюккеля адсорбції молекул O₂, CO₂, CO та атомів O і C на поверхні BaTiO₃. Показано, що на поверхні (001) переважає фізична адсорбція, а на поверхні (002) – хімічна, причому найбільш активними центрами адсорбції є іони Ti. Розглянуті можливі механізми дисоціації адсорбованих молекул кисню і гетерогенної реакції окислення CO в CO₂. 2003 Article 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. 1607-324X PACS: 77.84.-s, 77.84.Dy DOI:10.5488/CMP.6.2.281 http://dspace.nbuv.gov.ua/handle/123456789/120717 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
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DSpace DC |
| language |
English |
| description |
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. |
| format |
Article |
| author |
Sejkovskij, I.D. Zhiharev, V.N. Popik, Yu.V. |
| spellingShingle |
Sejkovskij, I.D. Zhiharev, V.N. Popik, Yu.V. Calculation of adsorption and interaction mechanisms of O₂ and CO₂ molecules on BaTiO₃ surface Condensed Matter Physics |
| author_facet |
Sejkovskij, I.D. Zhiharev, V.N. Popik, Yu.V. |
| author_sort |
Sejkovskij, I.D. |
| title |
Calculation of adsorption and interaction mechanisms of O₂ and CO₂ molecules on BaTiO₃ surface |
| title_short |
Calculation of adsorption and interaction mechanisms of O₂ and CO₂ molecules on BaTiO₃ surface |
| title_full |
Calculation of adsorption and interaction mechanisms of O₂ and CO₂ molecules on BaTiO₃ surface |
| title_fullStr |
Calculation of adsorption and interaction mechanisms of O₂ and CO₂ molecules on BaTiO₃ surface |
| title_full_unstemmed |
Calculation of adsorption and interaction mechanisms of O₂ and CO₂ molecules on BaTiO₃ surface |
| title_sort |
calculation of adsorption and interaction mechanisms of o₂ and co₂ molecules on batio₃ surface |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2003 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/120717 |
| citation_txt |
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. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
AT sejkovskijid calculationofadsorptionandinteractionmechanismsofo2andco2moleculesonbatio3surface AT zhiharevvn calculationofadsorptionandinteractionmechanismsofo2andco2moleculesonbatio3surface AT popikyuv calculationofadsorptionandinteractionmechanismsofo2andco2moleculesonbatio3surface |
| first_indexed |
2023-10-18T20:37:57Z |
| last_indexed |
2023-10-18T20:37:57Z |
| _version_ |
1796150701790855168 |