Unraveling the Mechanism of Ethane Oxidative Dehydrogenation and the Important Role of Co2 Over Pt-Zn/Zsm-5 Catalysts

44 Pages Posted: 19 Mar 2024

See all articles by Huahua Fan

Huahua Fan

Dalian University of Technology

Xiaowa Nie

Dalian University of Technology

Chunshan Song

Dalian University of Technology

Xinwen Guo

Dalian University of Technology

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Abstract

This work studies the reaction mechanism and the role of CO2 in ethane dehydrogenation to ethene over two types of Pt-Zn/ZSM-5 catalysts. The calculation results demonstrate that the Pt-Zn sites have different roles, and Zn6Pt1/ZSM-5 is more active than Pt3Zn1/ZSM-5 due to more efficient Pt-Zn sites for dehydrogenation with the assistance of framework O of ZSM-5. CO2 reacts with H- species generated from ethane dehydrogenation and creates new and facile H-consuming routes, thus promoting the reaction. The positive effect of CO2 is more significant over Zn6Pt1/ZSM-5 than Pt3Zn1/ZSM-5 owing to the largely reduced barrier of rate-limiting step. Zn6Pt1/ZSM-5 greatly suppresses the competitive side reaction of CO2 with ethyl species, thus becoming a promising catalyst for ethene generation. This work deepens the mechanistic understanding of CO2-assisted dehydrogenation of light alkanes over Pt-Zn/ZSM-5 catalysts and unravels the important role of CO2, providing a useful reference for future catalyst design.

Keywords: Ethane dehydrogenation, Role of CO2, Pt-Zn/ZSM-5, Active sites, Reaction mechanism, Density Functional Theory

Suggested Citation

Fan, Huahua and Nie, Xiaowa and Song, Chunshan and Guo, Xinwen, Unraveling the Mechanism of Ethane Oxidative Dehydrogenation and the Important Role of Co2 Over Pt-Zn/Zsm-5 Catalysts. Available at SSRN: https://ssrn.com/abstract=4765179 or http://dx.doi.org/10.2139/ssrn.4765179

Huahua Fan

Dalian University of Technology ( email )

Huiying Rd
DaLian, LiaoNing, 116024
China

Xiaowa Nie (Contact Author)

Dalian University of Technology ( email )

Huiying Rd
DaLian, LiaoNing, 116024
China

Chunshan Song

Dalian University of Technology ( email )

Huiying Rd
DaLian, LiaoNing, 116024
China

Xinwen Guo

Dalian University of Technology ( email )

Huiying Rd
DaLian, LiaoNing, 116024
China

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