Investigation of the oxygen coverage of propylene epoxidation on Ag(1 1 1) surfaces from DFT

Rong-Rong Ren,Cun-Qin Lv,Jian-Hong Liu,Gui-Chang Wang

Computational and Theoretical Chemistry（2022）

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摘要

The selectivity of PO decreased with the increase of oxygen coverage, which was mainly due to the influence of the primary reaction while the secondary reaction had little influence (defined ΔEa(primary) = Ea(AHS)-Ea(OMMP), ΔEa(secondary) = Ea(AC)-Ea(PO)).

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关键词

Oxygen coverage,Propylene oxidation,Ag(111),Density functional theory

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