The Molecular and Electronic Structure of the Mo12S24 Macromolecule as a Model of the Active Component of a Hydrodesulfurization Catalyst Научная публикация
Журнал |
Russian Journal of Physical Chemistry A
ISSN: 0036-0244 , E-ISSN: 1531-863X |
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Вых. Данные | Год: 2006, Том: 80, Номер: 7, Страницы: 1083-1087 Страниц : 5 DOI: 10.1134/S0036024406070144 | ||
Ключевые слова | Density Functional Theory; Lone Pair; Density Functional Theory Calculation; Adsorption Complex; Hydrodesulfurization Catalyst | ||
Авторы |
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Организации |
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Информация о финансировании (2)
1 | Совет по грантам Президента Российской Федерации | НШ-1140.2003.3 |
2 | Российский фонд фундаментальных исследований | 04-03-32188 |
Реферат:
The density functional theory (DFT) with the B3P86 hybrid exchange-correlation functional was used to calculate the molecular and electronic structure of the Mo12S24 macromolecule as a single MoS2 layered structure slab. Calculations with geometry optimization are indicative of insignificant relaxation of the coordinatively unsaturated Mo and S atoms, which corresponds with the literature DFT data on the MoS2 single slab obtained with periodic boundary conditions. The calculated forbidden band width (0.85–0.98 eV) is comparable with its experimental value (1.30 eV) and the results of DFT calculations of MoS2 with periodic boundary conditions (0.89 eV). An analysis of the electronic state of the surface Mo centers in the Mo12S24 macromolecule showed that these centers were reduced to a greater degree than the Mo(IV) atoms in the bulk. The adsorption complex between the Mo12S24 macromolecule and six H2S molecules was calculated to characterize the adsorption ability of the coordinatively unsaturated Mo centers. The structure and energy characteristics of the adsorption complex corresponded to weak donor-acceptor interaction between the π lone pair of H2S and the surface (reduced) Mo centers. The suggestion was made that the active center of the catalytic cycle of thiophene hydrodesulfurization should induce the oxidative addition of H2 followed by the occlusion of hydrogen into the MoS2 matrix.
Библиографическая ссылка:
Zakharov I.I.
, Voroshina O.V.
, Startsev A.N.
The Molecular and Electronic Structure of the Mo12S24 Macromolecule as a Model of the Active Component of a Hydrodesulfurization Catalyst
Russian Journal of Physical Chemistry A. 2006. V.80. N7. P.1083-1087. DOI: 10.1134/S0036024406070144 WOS Scopus РИНЦ
The Molecular and Electronic Structure of the Mo12S24 Macromolecule as a Model of the Active Component of a Hydrodesulfurization Catalyst
Russian Journal of Physical Chemistry A. 2006. V.80. N7. P.1083-1087. DOI: 10.1134/S0036024406070144 WOS Scopus РИНЦ
Оригинальная:
Захаров И.И.
, Ворошина О.В.
, Старцев А.Н.
Молекулярная и электронная структура макромолекулы Mo12S24 как модель активного компонента катализатора гидрообессеривания
Журнал физической химии. 2006. Т.80. №7. С.1233-1238. RSCI РИНЦ
Молекулярная и электронная структура макромолекулы Mo12S24 как модель активного компонента катализатора гидрообессеривания
Журнал физической химии. 2006. Т.80. №7. С.1233-1238. RSCI РИНЦ
Даты:
Поступила в редакцию: | 2 сент. 2005 г. |
Опубликована в печати: | 1 июл. 2006 г. |
Идентификаторы БД:
Web of science | WOS:000245666400014 |
Scopus | 2-s2.0-33750148533 |
РИНЦ | 13526902 |
Chemical Abstracts | 2006:686223 |
Chemical Abstracts (print) | 146:65152 |
OpenAlex | W2063104248 |