Computational insights into promoting effects of alkali metals, Re, and Cl for silver catalysts of ethylene epoxidation
The effects of Re oxospecies, Cl, and alkali metal (AM = Li, Na, K, Rb, Cs) promoters for silver catalysts of ethylene epoxidation are considered using the DFT approach. The formation of Ag-bound AMReOx surface complexes that affect the catalyst performance is demonstrated. The interplays between si...
| Опубликовано в: : | Molecular catalysis Vol. 507. P. 111574 (1-7) |
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| Главный автор: | |
| Формат: | Статья в журнале |
| Язык: | English |
| Предметы: | |
| Online-ссылка: | http://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000895392 Перейти в каталог НБ ТГУ |
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| 024 | 7 | |a 10.1016/j.mcat.2021.111574 |2 doi | |
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| 040 | |a RU-ToGU |b rus |c RU-ToGU | ||
| 100 | 1 | |a Salaev, Mikhail A. |9 563314 | |
| 245 | 1 | 0 | |a Computational insights into promoting effects of alkali metals, Re, and Cl for silver catalysts of ethylene epoxidation |c M. A. Salaev |
| 336 | |a Текст | ||
| 337 | |a электронный | ||
| 504 | |a Библиогр.: 67 назв. | ||
| 520 | 3 | |a The effects of Re oxospecies, Cl, and alkali metal (AM = Li, Na, K, Rb, Cs) promoters for silver catalysts of ethylene epoxidation are considered using the DFT approach. The formation of Ag-bound AMReOx surface complexes that affect the catalyst performance is demonstrated. The interplays between silver, alkali metals, and anionic promoters are discussed. The Li-based systems mostly affect the catalyst activity while other alkali metals additionally affect the selectivity towards ethylene oxide in a varying extent. The Rb dopant shows potential as a Cs substitute or co-promoter. The facile composition-performance descriptor comprising the correlation of the substrate binding energy and charge over oxygen atom is proposed. The results obtained can be used in the applied designing of Ag-based epoxidation catalysts. | |
| 653 | |a эпоксидирование этилена | ||
| 653 | |a серебряные катализаторы | ||
| 653 | |a совместное продвижение | ||
| 653 | |a рений | ||
| 653 | |a хлор | ||
| 653 | |a щелочные металлы | ||
| 655 | 4 | |a статьи в журналах |9 879358 | |
| 773 | 0 | |t Molecular catalysis |d 2021 |g Vol. 507. P. 111574 (1-7) |x 2468-8231 | |
| 852 | 4 | |a RU-ToGU | |
| 856 | 4 | |u http://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000895392 | |
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| 908 | |a статья | ||
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