Computational insights into promoting effects of alkali metals, Re, and Cl for silver catalysts of ethylene epoxidation M. A. Salaev
Material type:
ArticleContent type: Текст Media type: электронный Subject(s): эпоксидирование этилена | серебряные катализаторы | совместное продвижение | рений | хлор | щелочные металлыGenre/Form: статьи в журналах Online resources: Click here to access online
In:
Molecular catalysis Vol. 507. P. 111574 (1-7)Abstract: 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.
Библиогр.: 67 назв.
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.
There are no comments on this title.