Surface Energies and Heats of Oxygen Adsorption in Ceria/Ceria-Zirconia Solid Solutions: Analysis by Semiempirical Interacting Bonds Method Научная публикация
Журнал |
Reaction Kinetics and Catalysis Letters
ISSN: 0133-1736 , E-ISSN: 1588-2837 |
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Вых. Данные | Год: 2002, Том: 76, Номер: 1, Страницы: 111-116 Страниц : 6 DOI: 10.1023/A:1015673630051 | ||||||
Ключевые слова | Ceria, Ceria-zirconia solid solutions, Heats of oxygen adsorption, Semiempirical calculations, Surface energies | ||||||
Авторы |
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Организации |
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Информация о финансировании (1)
1 | International Association for the Promotion of Co-operation with Scientists from the New Independent States of the Former Soviet Union | IR-97-402 |
Реферат:
Semiempirical Interacting Bonds Method (IBM) in the slab approximation with due regard to relaxation after the free surface formation was used to calculate the surface energies and enthalpies of oxygen adsorption on the surface of ceria-based solid solutions. The IBM-estimated surface energies agree well with the published values obtained using electrostatic models or the periodic ab initio Hartree-Fock code CRYSTAL. The most weakly bound forms of the surface oxygen appear to be located at the (111) face on the cerium cations which have complex defects of non-stoichiometry in the subsurface layer.
Библиографическая ссылка:
Bulgakov N.N.
, Sadykov V.A.
, Lunin V.V.
, Kemnitz E.
Surface Energies and Heats of Oxygen Adsorption in Ceria/Ceria-Zirconia Solid Solutions: Analysis by Semiempirical Interacting Bonds Method
Reaction Kinetics and Catalysis Letters. 2002. V.76. N1. P.111-116. DOI: 10.1023/A:1015673630051 WOS Scopus РИНЦ
Surface Energies and Heats of Oxygen Adsorption in Ceria/Ceria-Zirconia Solid Solutions: Analysis by Semiempirical Interacting Bonds Method
Reaction Kinetics and Catalysis Letters. 2002. V.76. N1. P.111-116. DOI: 10.1023/A:1015673630051 WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 7 февр. 2002 г. |
Принята к публикации: | 20 февр. 2002 г. |
Опубликована в печати: | 1 мая 2002 г. |
Идентификаторы БД:
Web of science | WOS:000176049900014 |
Scopus | 2-s2.0-0036431769 |
РИНЦ | 13408188 |
Chemical Abstracts | 2002:479138 |
Chemical Abstracts (print) | 137:24659 |
OpenAlex | W331135558 |