| Cite this article as: Liu Jia,Mu Hong-Mei,Zhang Ming-Ming,Li Wen-Ya,Li Dong-Dong,Zhang Jian-Hui. Theoretical study of dry reforming of methane reaction catalyzed by Ni-Ag diatomic cluster [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 031003 (in Chinese) |
| Theoretical study of dry reforming of methane reaction catalyzed by Ni-Ag diatomic cluster |
| Hits 213 Download times 212 Received:July 08, 2023 Revised:August 08, 2023 |
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| DOI
10.19855/j.1000-0364.2025.031003 |
| Key Words
Dry reforming of methane Ni-Ag diatomic cluster Density functional theory activation energy |
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| Abstract
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| Dry reforming of methaneis an effective way to convert greenhouse gases into syngas, with both environmental and economic benefits. In this paper, the density functional theory method is used to theoretically study the system of Ni-Ag diatomic clusters catalyzed by methane dry reforming reaction, the full geometric parameters of each station on the potential energy surface are optimized, the transition state is confirmed by frequency analysis, and the internal reaction coordinate method is verified to obtain the lowest energy path of each primitive reaction. The results are of certain significance for understanding the theoretical study of the introduction of a second metal Ag on Ni to form a diatomic cluster to catalyze methane dry reforming, and provide a theoretical basis for the next experimental research. |
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