| Cite this article as: Liu Jing,Zhang Li-Rong,Leng Yan-Li,Zhang Jian-Hui. Theoretical study on dry reforming of methane catalyzed by diatomic cluster NiSn [J]. J. At. Mol. Phys.(原子与分子物理学报), 2026, 43: 052004 (in Chinese) |
| Theoretical study on dry reforming of methane catalyzed by diatomic cluster NiSn |
| Hits 200 Download times 6 Received:April 20, 2025 Revised:May 21, 2025 |
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| DOI
10.19855/j.1000-0364.2026.052004 |
| Key Words
Dry reforming of methane NiSn diatomic cluster Density functional theory Reaction mechanism |
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| Abstract
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| In this work, the reaction mechanism of DRM catalyzed by NiSn diatomic cluster was studied by density functional theory. Explored the possible reaction mechanisms and energy changes during the catalytic process. The results of each elementary reactions indicated that the activation energy for the generation of CH is lower than that for the generation of C;?The direct dissociation process of carbon dioxide is more favorable;?The activation energy of C oxidized by OH is relatively low ;?CH is easily oxidized by OH;?The process of generating H2O and H2 was found to involve the simultaneous generation of H2 and H2O. The best reaction paths of overall?reaction are CH4→CH3→CH2→CH→CHO→CO, CO2→CO+O and H+H→H2。 |
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