Cluster Quantum-Chemical MINDO/3 Study of HCOOH Interactions with Nonpolar (101̄0) Surface of ZnO Научная публикация
Журнал |
Journal of Molecular Catalysis A: Chemical
ISSN: 1381-1169 |
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Вых. Данные | Год: 1997, Том: 118, Номер: 1, Страницы: 69-77 Страниц : 9 DOI: 10.1016/S1381-1169(96)00382-2 | ||||
Ключевые слова | HCOOH, Quantum-chemical study, Zinc oxide | ||||
Авторы |
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Организации |
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Информация о финансировании (2)
1 | Japan Society for the Promotion of Science | |
2 | New Energy and Industrial Technology Development Organization |
Реферат:
A modified MINDO/3 method was applied to the study of formic acid interactions with a nonpolar (1010) surface of pure zinc oxide. Molecular adsorption of both cis- and trans-HCOOH takes place on coordinatively unsaturated active sites including two-coordinated zinc cations, i.e., Zn2+2C centres. Regular (1010) surface of ZnO containing three-coordinated both acid and base centres are inactive at low or room temperatures; they are activated under relatively moderate temperature regions. Dissociative adsorption of HCOOH leads to the formation of a formate anion stabilized on an acid sites and of a proton connected to a basic site. For a formate anion fragment, a bridge or a bidentate structure is energetically more preferable compared to an unidentate structure. On the basis of the computational results, two channels of dissociative adsorption of HCOOH are discussed.
Библиографическая ссылка:
Zhanpeisov N.U.
, Nakatsuji H.
, Hada M.
, Yoshimoto M.
Cluster Quantum-Chemical MINDO/3 Study of HCOOH Interactions with Nonpolar (101̄0) Surface of ZnO
Journal of Molecular Catalysis A: Chemical. 1997. V.118. N1. P.69-77. DOI: 10.1016/S1381-1169(96)00382-2 WOS Scopus РИНЦ
Cluster Quantum-Chemical MINDO/3 Study of HCOOH Interactions with Nonpolar (101̄0) Surface of ZnO
Journal of Molecular Catalysis A: Chemical. 1997. V.118. N1. P.69-77. DOI: 10.1016/S1381-1169(96)00382-2 WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 20 нояб. 1995 г. |
Принята к публикации: | 18 апр. 1996 г. |
Опубликована в печати: | 11 апр. 1997 г. |
Опубликована online: | 26 мар. 1998 г. |
Идентификаторы БД:
Web of science | WOS:A1997WT81900010 |
Scopus | 2-s2.0-0030958173 |
РИНЦ | 13274764 |
Chemical Abstracts | 1997:177818 |
Chemical Abstracts (print) | 126:321460 |
OpenAlex | W2045737961 |