| Role of hydrogen in the dissociation of CH4 on different graphene by DFT study |
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| 作者姓名： | Kun LI Hejun LI Ni LI Qiang SONG Lehua QI |
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| 作者单位： | 1. State Key Laboratory of Solidification Processing, Carbon/Carbon Composites Research Center, Northwestern Polytechnical University;2. School of Aeronautics, Northwestern Polytechnical University;3. School of Mechanical Engineering, Northwestern Polytechnical University |
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| 基金项目： | supported by the National Natural Science Foundation of China (Nos. 51821091, 51872234 and 51972271)； |
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| 摘 要： | The effect of hydrogen on the growth mechanism of pyrocarbon has attracted much attention. The influence of hydrogen on the dissociation from CH4to C2H2on pristine graphene,N-doped graphene and vacancy graphene have been investigated by using density functional theory.There are two kinds of heterogeneous reaction pathways when the hydrogen is involved, i.e., dehydrogenation reactions and H-abstraction reactions. The transition state calculations were performed to acquire the reaction pathways on...
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| 收稿时间： | 23 February 2021 |
Role of hydrogen in the dissociation of CH4 on different graphene by DFT study |
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| Kun LI,Hejun LI,Ni LI,Qiang SONG,Lehua QI.Role of hydrogen in the dissociation of CH4 on different graphene by DFT study[J].Chinese Journal of Aeronautics,2022,35(6):407-419. |
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| Institution: | 1. State Key Laboratory of Solidification Processing, Carbon/Carbon Composites Research Center, Northwestern Polytechnical University, Xi’an 710072, China;2. School of Aeronautics, Northwestern Polytechnical University, Xi’an 710072, China;3. School of Mechanical Engineering, Northwestern Polytechnical University, Xi’an 710072, China |
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| Abstract: | The effect of hydrogen on the growth mechanism of pyrocarbon has attracted much attention. The influence of hydrogen on the dissociation from CH4 to C2H2 on pristine graphene, N-doped graphene and vacancy graphene have been investigated by using density functional theory. There are two kinds of heterogeneous reaction pathways when the hydrogen is involved, i.e., dehydrogenation reactions and H-abstraction reactions. The transition state calculations were performed to acquire the reaction pathways on each substrate after obtaining the most stable adsorption configurations of the reactants and products. The results indicate that the adsorptions of reactants are not affected by hydrogen. The dehydrogenation reactions are more favored on vacancy graphene, and the H-abstraction reactions are more favored on the pristine graphene and N-doped graphene. The dehydrogenation reactions on the vacancy graphene are most favored among all these reactions in favor of the deposition of pyrocarbon. The dehydrogenation reactions on these three substrates are affected by hydrogen. |
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| Keywords: | Abstraction Dehydrogenation DFT Graphene Hydrogen Methane |
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