1. Density functional theory study on direct dehydrogenation of propane catalyzed by N-, O-, and P-doped graphene catalysts
- Author
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Liu, Dexin, Zhang, Xunchao, Kang, Lihua, and Zhu, Mingyuan
- Subjects
Catalysts -- Usage ,Dehydrogenation -- Analysis ,Propane -- Analysis ,Density functionals -- Usage -- Analysis ,Adsorption -- Analysis ,Graphene -- Usage ,Chemistry - Abstract
The density functional theory was used to calculate the reaction mechanism and selectivity of nonmetallic single-atom catalysts, such as N, O, and P, doped on graphene in the direct dehydrogenation of propane (PDH). Our results show that the rate-controlling step in PDH varies with the doping atom. We also found that N, O, and P nonmetallic single-atom-doped graphene catalysts showed relatively low adsorption performance for propane and the active site was the C atom adjacent to N, O, and P, rather than the doped atom itself. Interestingly, for the O-doped graphene catalysts, which can reduce the reaction energy harrier hy searching for multiple transition states, and the more transition states in the reaction path, the lower the energy harrier for the reaction rate-controlling step. Finally, the results show that the energy harrier of P-doped propane direct dehydrogenation reflecting the speed control step is the lowest, which is 44.32 kcal*[mol.sup.-1], and the energy barrier of deep dehydrogenation is 53.08 kcal*[mol.sup.-1]; so it has good selectivity. Therefore, the P-doped graphene catalyst has a promising application as a nonmetallic catalyst for the direct PDH, which provides the possibility for the design of cheap and environmentally friendly catalysts. Key words: propane, DFT, direct dehydrogenation, nonmetallic catalyst, graphene, 1. Introduction Propylene occupies an important position in the modern chemical industry and is the main chemical raw material for producing polypropylene, acrylonitrile, and acrylic fibers. (1) With the worldwide [...]
- Published
- 2023
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