Modeling the catalyst selectivity in the ethylene epoxidation reaction A first principles study
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S ri e o l a re n d o i i z S a t n u r e d t i n A I v a a l n o z u a c t S i-m a a z p n e e r c s s o eg n u o i c r e v i e rtut Modeling the catalyst selectivity in the ethylene epoxidation reaction A first principles study Thesis submitted for the degree of
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First-principles study of the mechanism of ethylene epoxidation over Ag–Cu particles†
Silver–copper alloys have been proposed as catalysts for ethylene epoxidation due to their superior selectivity compared to pure silver, the predominant catalyst for this reaction. Under reaction conditions it has been previously shown that, rather than a two-dimensional (2D) Ag–Cu alloy, a thin copper oxide-like layer forms on top of silver, and several possible surface structures were identif...
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Ag-Cu alloy catalysts for ethylene epoxidation have been shown to yield higher selectivity towards ethylene oxide compared to pure Ag, the unique catalyst employed in the industrial process. Previous studies showed that under oxidizing conditions Cu forms oxide layers on top of Ag. Using first-principles atomistic simulations based on density functional theory, we investigate the reaction mecha...
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