| 引用本文格式: 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., 2025, 42: 031003 (in Chinese) [刘佳,慕红梅,张明明,李文雅,李东东,张建辉. Ni-Ag双原子团簇催化甲烷干法重整反应的理论研究 [J]. 原子与分子物理学报, 2025, 42(3): 031003] |
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| Ni-Ag双原子团簇催化甲烷干法重整反应的理论研究 |
| Theoretical study of dry reforming of methane reaction catalyzed by Ni-Ag diatomic cluster |
| 摘要点击 193 全文点击 135 投稿时间：2023-07-08 修订日期：2023-08-08 |
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| DOI编号
10.19855/j.1000-0364.2025.031003 |
| 中文关键词
甲烷干重整、Ni-Ag 双原子团簇、密度泛函理论、活化能 |
| 英文关键词
Dry reforming of methane Ni-Ag diatomic cluster Density functional theory activation energy |
| 基金项目
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| 中文摘要
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| 甲烷干重整制合成气是将温室气体转换为合成气的有效途径, 兼具环境效益和经济效益。本文采用密度泛函理论方法对 Ni-Ag 双原子团簇催化甲烷干重整反应的体系进行理论研究, 对势能面上各驻点进行了全几何参数优化, 通过频率分析确认了过渡态, 并通过内禀反应坐标方法进行了验证, 得出各基元反应的能量最低路径。研究结果对于理解在Ni上引入第二种金属Ag形成双原子团簇催化甲烷干法重整的理论研究有一定的意义, 并为下一步实验研究提供理论基础。 |
| 英文摘要
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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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