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- Title
Investigation on the Catalytic Cracking Mechanism of CuO on Dimethyl Sulfoxide (C 2 H 6 OS) and Surface Modification Effects: Insights from Density Functional Theory Calculations.
- Authors
Wang, Yan-Qun; Meng, Xiang-Long; Xia, Hao-Hai; Su, Jian-Zheng; Lu, Li-Lin; Yu, Wei-Chu
- 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 decomposes through cleavage of the C–H bond prior to the breaking of the C-S bond on both surfaces. The presence of OH on the CuO(111) surface promoted the dissociation of C2H6OS. The energy barriers of dehydrogenation and desulfurization of C2H6OS on the OH pre-adsorbed CuO(111) surface were 20.0 and 19.3 kcal/mol, respectively, which are 41% and 49% lower than those on pure surfaces. The present results provide crucial guidance for the synthesis and improvement of high-performance pyrolysis catalysts specifically designed for oil shale applications. Additionally, they also present important data regarding to the thermal stability of C2H6OS in the presence of incompatible substances.
- Subjects
DIMETHYL sulfoxide; CATALYTIC cracking; DENSITY functional theory; COPPER oxide; OIL shales; SHALE oils
- Publication
Processes, 2023, Vol 11, Issue 6, p1781
- ISSN
2227-9717
- Publication type
Article
- DOI
10.3390/pr11061781