An ab Initio Molecular Orbital Study of the Hydrogen Sorbed Site in Co/MoS2 Catalysts Научная публикация
| Журнал |
The Journal of Physical Chemistry B
ISSN: 1520-6106 , E-ISSN: 1520-5207 |
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| Вых. Данные | Год: 2000, Том: 104, Номер: 38, Страницы: 9025-9028 Страниц : 4 DOI: 10.1021/jp001354f | ||
| Авторы |
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Реферат:
A cluster model quantum chemical approach is used to study the electronic structure of Co in bimetallic sulfide catalysts Co/MoS2. The oxidative addition of hydrogen to the Co−Mo component is considered. Ab initio HF/MP2 and DFT calculations show that hydrogen occluded in the catalyst bulk is sorbed on the cobalt ion and stabilizes the Co(III) d6 electronic state of cobalt ions in the sulfide catalysts. This electronic state is rather active, when surface sites interact with the S-containing reagents participating in the HDS catalysis. A model of active sites on the Co/MoS2 catalyst is used to discuss the suggested molecular mechanism of the HDS catalysis.
Библиографическая ссылка:
Zakharov I.I.
, Startsev A.N.
An ab Initio Molecular Orbital Study of the Hydrogen Sorbed Site in Co/MoS2 Catalysts
The Journal of Physical Chemistry B. 2000. V.104. N38. P.9025-9028. DOI: 10.1021/jp001354f WOS Scopus РИНЦ CAPlusCA OpenAlex Sciact
An ab Initio Molecular Orbital Study of the Hydrogen Sorbed Site in Co/MoS2 Catalysts
The Journal of Physical Chemistry B. 2000. V.104. N38. P.9025-9028. DOI: 10.1021/jp001354f WOS Scopus РИНЦ CAPlusCA OpenAlex Sciact
Даты:
| Поступила в редакцию: | 7 апр. 2000 г. |
| Принята к публикации: | 7 июн. 2000 г. |
| Опубликована в печати: | 1 сент. 2000 г. |
| Опубликована online: | 6 сент. 2000 г. |
Идентификаторы БД:
| Web of science: | WOS:000089561400018 |
| Scopus: | 2-s2.0-0033632687 |
| РИНЦ: | 13344907 |
| Chemical Abstracts: | 2000:621112 |
| Chemical Abstracts (print): | 133:210378 |
| OpenAlex: | W2021454826 |
| Sciact: | 9965 |