Theoretical and kinetic studies on the reaction of dry reforming of methane catalyzed by Ni-Co diatomic clusters

ZHANG Jianhui; HE Qirong; MU Hongmei; LIU Jia; LI Wenya; LENG Yanli

doi:10.19906/j.cnki.JFCT.2023055

Volume 52 Issue 2

Feb. 2024

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Article Navigation > Journal of Fuel Chemistry and Technology > 2024 > 52(2): 150-158

ZHANG Jianhui, HE Qirong, MU Hongmei, LIU Jia, LI Wenya, LENG Yanli. Theoretical and kinetic studies on the reaction of dry reforming of methane catalyzed by Ni-Co diatomic clusters[J]. Journal of Fuel Chemistry and Technology, 2024, 52(2): 150-158. doi: 10.19906/j.cnki.JFCT.2023055

Citation:

ZHANG Jianhui, HE Qirong, MU Hongmei, LIU Jia, LI Wenya, LENG Yanli. Theoretical and kinetic studies on the reaction of dry reforming of methane catalyzed by Ni-Co diatomic clusters[J]. Journal of Fuel Chemistry and Technology, 2024, 52(2): 150-158. doi: 10.19906/j.cnki.JFCT.2023055

Citation:

ZHANG Jianhui, HE Qirong, MU Hongmei, LIU Jia, LI Wenya, LENG Yanli. Theoretical and kinetic studies on the reaction of dry reforming of methane catalyzed by Ni-Co diatomic clusters[J]. Journal of Fuel Chemistry and Technology, 2024, 52(2): 150-158. doi: 10.19906/j.cnki.JFCT.2023055

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Theoretical and kinetic studies on the reaction of dry reforming of methane catalyzed by Ni-Co diatomic clusters

doi: 10.19906/j.cnki.JFCT.2023055

ZHANG Jianhui^{1, 2
,},
HE Qirong^1
,,
MU Hongmei^2
,,
LIU Jia^2
,,
LI Wenya^2
,,
LENG Yanli^{1
,
,}

1.
School of Chemical Engineering, Guizhou Minzu Unversity, Guiyang 550025, China
2.
Yellow River Basin Ecotope Integration of Industry and Education Research Institute, Lanzhou Resources & Environment Voc-Tech University, Lanzhou 730021, China

Funds: The project was supported by the Scientific Research Foundation of Guizhou Minzu University (GZMUZK[2021] YB11), Lanzhou Resources & Environment Voc-Tech University, Yellow River Basin Ecotope Integration of Industry and Education R&D Fund (HHYF2023-08)

Received Date: 2023-06-05
Accepted Date: 2023-07-25
Rev Recd Date: 2023-07-12

Available Online: 2023-09-01

Publish Date: 2024-02-02

Abstract

Abstract

In this work, the reaction mechanism of DRM catalyzed by NiCo diatomic cluster was studied by density functional theory. Based on our studied that the minimum energy reaction path was found for four steps: CH₄ dissociation, CO₂ dissociation, oxidation of intermediates C* and CH*, and generation of H₂ and H₂O. Finally, the energetic span model was applied in the cycle reaction to obtain some kinetic information. At 298 K, it is hard to generate C* during the methane dehydrogenation process. At 913 K, the determining intermediate changes from IM1-1 to IM6-1, and the determining transition state changes from TS78-1 to TS56-1 of dehydrogenation of methane; Because of the reduction of energy spans, the elimination of C* and CH* are accelerated. This work can understand the mechanism of DRM catalyzed by NiCo diatomic clusters, which can provide theoretical reference for the experimental development.
- dry reforming of methane,
- Ni-Co diatomic cluster,
- reaction mechanism,
- energetic span model

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References(33)

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