CO and NO Adsorption on Copper-Containing Zeolite. A Theoretical ab initio Study Научная публикация
Журнал |
Catalysis Letters
ISSN: 1011-372X , E-ISSN: 1572-879X |
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Вых. Данные | Год: 1996, Том: 42, Номер: 3-4, Страницы: 173-176 Страниц : 4 DOI: 10.1007/BF00810684 | ||||||
Ключевые слова | ab initio quantum-chemical study, CO, Cu/zeolite, NO | ||||||
Авторы |
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Организации |
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Информация о финансировании (2)
1 | New Energy and Industrial Technology Development Organization | |
2 | Japan Society for the Promotion of Science |
Реферат:
Ab initio calculations were performed to simulate the interaction between CO or NO and copper-containing zeolite at the SCF level. The zeolite catalysts were modelled by a molecular cluster of composition H8Si3AlO4Cuδ+ with δ = 0, 1. Forδ = 0 the oxidation state of the Cu atom corresponds to 1+ in Cu+/zeolite, while for° = 1 it is equal to 2+ in Cu2+/zeolite. It was found that only Cu+/zeolite should be responsible for CO and NO adsorption from the gas phase. The calculated heats of adsorption compare well with available experimental data and together with adsorption geometries allow us to interpret the observed IR data.
Библиографическая ссылка:
Zhanpeisov N.U.
, Nakatsuji H.
, Hada M.
, Nakai H.
, Anpo M.
CO and NO Adsorption on Copper-Containing Zeolite. A Theoretical ab initio Study
Catalysis Letters. 1996. V.42. N3-4. P.173-176. DOI: 10.1007/BF00810684 WOS Scopus РИНЦ
CO and NO Adsorption on Copper-Containing Zeolite. A Theoretical ab initio Study
Catalysis Letters. 1996. V.42. N3-4. P.173-176. DOI: 10.1007/BF00810684 WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 25 мар. 1996 г. |
Опубликована в печати: | 1 сент. 1996 г. |
Принята к публикации: | 5 сент. 1996 г. |
Идентификаторы БД:
Web of science | WOS:A1996WB53000009 |
Scopus | 2-s2.0-0001287511 |
РИНЦ | 13234943 |
Chemical Abstracts | 1997:5479 |
Chemical Abstracts (print) | 126:148954 |
OpenAlex | W2020916166 |