Influence of Ag metal dispersion on the thermal conversion of ethanol to butadiene over Ag-ZrO2/SiO2 catalysts

Sneha A. Akhade,Austin Winkelman,Vanessa Lebarbier Dagle,Libor Kovarik,Simuck F. Yuk,Mal-Soon Lee,Jun Zhang,Asanga B. Padmaperuma,Robert A. Dagle,Vassiliki-Alexandra Glezakou,Yong Wang,Roger Rousseau

Journal of Catalysis（2020）

引用 24|浏览71

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摘要

•We study the structure-reactivity relation of Ag-ZrO2 /SiO2 for ethanol conversion.•DFT is used to assess the influence of Ag dispersion and proximity of ZrO2.•The experiments validate the atomistic perspective of the effect of Ag dispersion..

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关键词

Ethanol upgrading,Density functional theory (DFT),Ab initio molecular dynamics (AIMD),Ethanol,Butadiene,Biomass,Thermal catalysis,Heterogeneous catalysis,Packed bed,Ag,ZrO2,SiO2

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