Expanding the Reaction Network of Ethylene Epoxidation on Partially Oxidized Silver Catalysts.

ABSTRACT: An extended microkinetic model (MKM) for the selective oxidation of ethylene to ethylene oxide (EO) is presented, based on an oxidic representation of the silver (Ag) surface, namely, the p(4 × 4) oxidic reconstruction of the Ag(111) phase to mimic the significant oxygen coverage under reaction conditions, as is evidenced by recent operando spectroscopic studies. The MKM features three pathways each for producing either ethylene oxide (EO) or carbon dioxide (CO₂), including the common intermediate or oxometallacycle (OMC) pathway, an atomic oxygen pathway, as well as pathways centered around the role of a diatomic oxygen species occupying an oxygen vacancy (O₂/O*). The MKM uses a composite set of experimental and density functional theory (DFT) kinetic parameters, whi

SUBMITTER: Setiawan A 

PROVIDER: S-EPMC11629293 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature