Journal ArticleDOI
Computational insights into promoting effects of alkali metals, Re, and Cl for silver catalysts of ethylene epoxidation
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In this article, the effects of Re oxospecies, Cl, and alkali metal (AM) promoters for silver catalysts of ethylene epoxidation are considered using the DFT approach.About:
This article is published in Molecular Catalysis.The article was published on 2021-05-01. It has received 2 citations till now. The article focuses on the topics: Ethylene oxide & Catalysis.read more
Citations
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Factors controlling oxophilicity and carbophilicity of transition metals and main group metals
TL;DR: In this article, a predictive model was proposed to predict oxophilic and carbophilic properties of transition metals and main group metals, including DFT-calculated adsorption energies and experimental formation energies.
Journal Article
STM and DFT Study of Chlorine Adsorption on the Ag(111)-p(4 × 4)–O Surface
Boris V. Andryushechkin,V. M. Shevlyuga,T. V. Pavlova,G. M. Zhidomirov,Konstantin N. Eltsov,Konstantin N. Eltsov +5 more
TL;DR: In this article, it was shown that the adsorption of chlorine on the Ag(111)-p(4 × 4) O surface occurs dissociatively, with chlorine atoms displacing oxygen atoms from the 4-fold positions.
References
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Journal ArticleDOI
Alkali-metal promoters and catalysis - a single-crystal investigation of ethylene epoxidation on cs-doped ag(111)
Journal ArticleDOI
Rhenium promotion of Ag and Cu-Ag bimetallic catalysts for ethylene epoxidation
TL;DR: In this article, the authors report initial studies of rhenium-promoted Ag and Cu-Ag bimetallic catalysts under chlorine-free operating conditions, and show that rhenion can improve the selectivity of both the monometallic and bimetal catalysts, while decreasing activity in each case.
Journal ArticleDOI
What determines the catalyst's selectivity in the ethylene epoxidation reaction
TL;DR: In this paper, the selectivity of a catalyst in ethylene epoxidation reaction was addressed using quantum mechanical computer simulations, and it was found that the catalyst's selectivity in the reaction of oxametallacycle to form ethylene emoxide (EO) rather than the competing acetaldehyde (Ac) is determined in part by the differential bonding affinity of the catalyst toward the O and C atoms of the oxameter.
Book ChapterDOI
Hybrid Hartree—Fock Density-Functional Theory Functionals: The Adiabatic Connection Method
Journal ArticleDOI
Chemisorption and surface reactivity of nitric oxide on clean and sodium-dosed Ag(110)
R.A. Marbrow,Richard M. Lambert +1 more
TL;DR: In this paper, the authors studied the chemisorption of NO on clean and Na-dosed Ag(110) and compared the properties of α and βNO on Pt(110).