| 甲醇在M@CNTs表面吸附和初步裂解机理的DFT研究 |
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| 引用本文： | 庞可,王婉楠,任瑞鹏,吕永康. 甲醇在M@CNTs表面吸附和初步裂解机理的DFT研究[J]. 分子催化, 2021, 35(2): 113-120 |
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| 作者姓名： | 庞可 王婉楠 任瑞鹏 吕永康 |
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| 作者单位： | 太原理工大学,太原理工大学,太原理工大学,太原理工大学 |
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| 基金项目： | 国家自然科学基金项目（面上项目，重点项目，重大项目） |
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| 摘 要： | 基于密度泛函理论(DFT)研究了 CH3OH在M@CNTs(M= Fe、Co、Ni、Cu、Fe2、Co2、FeCo)表面吸附和初步裂解机理.在M@CNTs表面CH3OH裂解存在C-H、C-O、O-H 3条可能路径.我们计算了CH3OH及中间体在CNTs和M@CNTs表面的吸附能,并计算了3条可能路径下的相关反应热和活化...
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| 关 键 词： | M@CNTs 甲醇 初步裂解 DFT |
| 收稿时间： | 2020-12-30 |
| 修稿时间： | 2021-01-14 |
The Study of the Mechanism of Methanol Cracking on the M@CNTs by DFT |
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| PANG Ke,WANG Wan-nan,REN Rui-Peng and LU Yong-kang. The Study of the Mechanism of Methanol Cracking on the M@CNTs by DFT[J]. Journal of Molecular Catalysis (China), 2021, 35(2): 113-120 |
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| Authors: | PANG Ke WANG Wan-nan REN Rui-Peng LU Yong-kang |
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| Affiliation: | Taiyuan University of Technology,Taiyuan University of Technology,Taiyuan University of Technology,Taiyuan University of Technology |
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| Abstract: | Density functional theory (DFT) is used to study the adsorption and initial cracking mechanism of CH3OH on the surface of M@CNTs (M= Fe, Co, Ni, Cu, Fe2, Co2, FeCo). There are three possible paths of CH3OH cracking on the surface of M@CNTs: C-H, C-O and O-H. In this paper, the adsorption energy of CH3OH and intermediates on CNTs surface and M@CNTs surface were calculated, and the relevant reaction energy and activation energy under three possible paths were calculated. The calculation results show that CH3OH is physically adsorbed on the surface of CNTs and M@CNTs, and O-H bond cleavage is the most favorable path. The order of activation energy on different catalyst surfaces is CNTs (1.60eV), Cu@CNTs (1.57eV), Ni@CNTs(1.38eV), Co@CNTs(1.11eV), Fe@CNTs(1.10eV), Fe2@CNTs(1.06eV), Co2@CNTs(1.00eV), FeCo@CNTs(0.76eV), namely FeCo@CNTs can be used as an effective catalyst for the initial cracking of CH3OH. |
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| Keywords: | M@CNTs methanol initial cracking DFT |
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