Investigation on the Catalytic Cracking Mechanism of CuO on Dimethyl Sulfoxide (C2H6OS) and Surface Modification Effects: Insights from Density Functional Theory Calculations
Abstract:To explore the catalytic cracking mechanism of CuO on oil shale and the catalytic activity of surface modifications of CuO on oil shale, dimethyl sulfoxide (C2H6OS) is used as a model molecule representative of organic sulfur compounds in oil shale, and the adsorption and dissociation behaviors of C2H6OS molecules on pure and OH pre-adsorbed CuO(111) surfaces were investigated by density functional theory calculations. The results indicate that C2H6OS selectively adsorbs at the Cusub sites via the S atom and d… Show more
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