MoS2 Single Slab as a Model for Active Component of Hydrodesulfuration Catalyst: A Quantum Chemical Study 1. Molecular and Electronic Structure of Mo12S24 Macromolecule and Its Adsorption Complex with H2S Научная публикация
Журнал |
Russian Chemical Bulletin
ISSN: 1066-5285 , E-ISSN: 1573-9171 |
||
---|---|---|---|
Вых. Данные | Год: 2005, Том: 54, Номер: 10, Страницы: 2259-2263 Страниц : 5 DOI: 10.1007/s11172-006-0107-4 | ||
Ключевые слова | Hydrodesulfuration catalysts, Molubdenum disulfide, Quantum chemical calculations | ||
Авторы |
|
||
Организации |
|
Информация о финансировании (2)
1 | Совет по грантам Президента Российской Федерации | НШ-1140.2003.3 |
2 | Российский фонд фундаментальных исследований | 01-03-32417 |
Реферат:
The molecular and electronic structure of Mo12S24 macromolecule as the MoS2 single slab structure was calculated by the density functional theory (DFT) method with the B3P86 hybrid exchange-correlation functional. The results of calculations point to slight relaxation of coordinatively unsaturated Mo and S atoms, which is consistent with the published data. The calculated width of the forbidden band (0.85–0.98 eV) is comparable with the experimental value (1.30 eV) and similar to that obtained from DFT calculations with periodic boundary conditions (0.89 eV). The surface Mo centers in the Mo12S24 macromolecule are more reduced than the internal (MoIV) atoms. In order to characterize the adsorption capacity of coordinatively unsaturated Mo centers, a Mo12S24·6H2S adsorption complex was calculated. The structure and energy characteristics of the adsorption complex point to a weak donor-acceptor interaction of the π-lone pair of H2S molecule with the surface (reduced) Mo centers. The active center of thiophene hydrodesulfuration catalysts is formed as a result of the oxidative addition of hydrogen followed by occlusion of hydrogen into the MoS2 matrix.
Библиографическая ссылка:
Zakharov I.I.
, Startsev A.N.
MoS2 Single Slab as a Model for Active Component of Hydrodesulfuration Catalyst: A Quantum Chemical Study 1. Molecular and Electronic Structure of Mo12S24 Macromolecule and Its Adsorption Complex with H2S
Russian Chemical Bulletin. 2005. V.54. N10. P.2259-2263. DOI: 10.1007/s11172-006-0107-4 WOS Scopus РИНЦ
MoS2 Single Slab as a Model for Active Component of Hydrodesulfuration Catalyst: A Quantum Chemical Study 1. Molecular and Electronic Structure of Mo12S24 Macromolecule and Its Adsorption Complex with H2S
Russian Chemical Bulletin. 2005. V.54. N10. P.2259-2263. DOI: 10.1007/s11172-006-0107-4 WOS Scopus РИНЦ
Оригинальная:
Захаров И.И.
, Старцев А.Н.
Квантово-химическое исследование одиночного пакета MoS2 как модели активного компонента катализатора гидрообессеривания Сообщение 1. Молекулярная и электронная структура макромолекулы Mo12S24 и ее адсорбционного комплекса с H2S
Известия Академии наук. Серия химическая. 2005. №10. С.2189-2193. РИНЦ
Квантово-химическое исследование одиночного пакета MoS2 как модели активного компонента катализатора гидрообессеривания Сообщение 1. Молекулярная и электронная структура макромолекулы Mo12S24 и ее адсорбционного комплекса с H2S
Известия Академии наук. Серия химическая. 2005. №10. С.2189-2193. РИНЦ
Даты:
Поступила в редакцию: | 23 нояб. 2003 г. |
Опубликована в печати: | 1 окт. 2005 г. |
Идентификаторы БД:
Web of science | WOS:000237005500002 |
Scopus | 2-s2.0-33645500797 |
РИНЦ | 13483714 |
Chemical Abstracts | 2006:306520 |
Chemical Abstracts (print) | 145:295654 |
OpenAlex | W2951785060 |