Oxygen Adsorption on the Ag(111) Surface: A Quantum Chemical Study by the NDDO/MC Method Научная публикация
| Конференция |
Physical Methods for Catalytic Research at the Molecular Level: International memorial K.I. Zamaraev conference 28 июн. - 2 июл. 1999 , Novosibirsk |
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| Журнал |
Journal of Molecular Catalysis A: Chemical
ISSN: 1381-1169 |
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| Вых. Данные | Год: 2000, Том: 158, Номер: 1, Страницы: 309-312 Страниц : 4 DOI: 10.1016/S1381-1169(00)00096-0 | ||
| Ключевые слова | Chemisorption, Diffusion and migration, Oxygen, Semi-empirical models and model calculations, Silver | ||
| Авторы |
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| Организации |
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Информация о финансировании (3)
| 1 | Российский фонд фундаментальных исследований | 96-15-97571 |
| 2 | Российский фонд фундаментальных исследований | 97-03-33646 |
| 3 | Сибирское отделение Российской академии наук |
Реферат:
The forms of the atomic oxygen adsorbed on the Ag(111) face were investigated using the semi-empirical NDDO/MC method within the modified cluster approximation. Two oxygen positions — surface (over the octahedral hollow) and the subsurface (in the hollow) one — between the first two layers of (111) face were studied. A cross-section of the potential energy for the oxygen penetration into subsurface positions has been computed. A new approach was applied to take into account the lattice relaxation caused by the interaction with adsorbate. The doubly-excited-CI-like correlation corrections to the diffusion and desorption barriers were estimated. The barrier of the oxygen atom diffusion through the surface was shown to be substantially lower than that of the desorption.
Библиографическая ссылка:
Milov M.A.
, Zilberberg I.L.
, Ruzankin S.F.
, Zhidomirov G.M.
Oxygen Adsorption on the Ag(111) Surface: A Quantum Chemical Study by the NDDO/MC Method
Journal of Molecular Catalysis A: Chemical. 2000. V.158. N1. P.309-312. DOI: 10.1016/S1381-1169(00)00096-0 WOS Scopus РИНЦ CAPlusCA OpenAlex
Oxygen Adsorption on the Ag(111) Surface: A Quantum Chemical Study by the NDDO/MC Method
Journal of Molecular Catalysis A: Chemical. 2000. V.158. N1. P.309-312. DOI: 10.1016/S1381-1169(00)00096-0 WOS Scopus РИНЦ CAPlusCA OpenAlex
Даты:
| Опубликована online: | 18 июл. 2000 г. |
| Опубликована в печати: | 8 сент. 2000 г. |
Идентификаторы БД:
| Web of science: | WOS:000089201200039 |
| Scopus: | 2-s2.0-0034623124 |
| РИНЦ: | 13353137 |
| Chemical Abstracts: | 2000:498700 |
| Chemical Abstracts (print): | 133:243142 |
| OpenAlex: | W2042023612 |