Density functional theory and kinetic Monte Carlo simulation study the strong metal-support interaction of dry reforming of methane reaction over Ni based catalysts

doi:10.1016/j.cjche.2020.05.009

Chinese Journal of Chemical Engineering ›› 2021, Vol. 29 ›› Issue (1): 176-182.DOI: 10.1016/j.cjche.2020.05.009

• Catalysis, Kinetics and Reaction Engineering • Previous Articles Next Articles

Density functional theory and kinetic Monte Carlo simulation study the strong metal-support interaction of dry reforming of methane reaction over Ni based catalysts

Xueyan Zou¹, Xiaodong Li², Xiaoyu Gao¹, Zhihua Gao¹, Zhijun Zuo¹, Wei Huang¹

1 Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, China;
2 College of Chemistry and Chemical Engineering, Jinzhong University, Jinzhong 030619, China

Received:2020-03-02 Revised:2020-04-12 Online:2021-04-02 Published:2021-01-28
Contact: Zhijun Zuo, Wei Huang
Supported by:
The authors would like to thank the National Natural Science Foundation of China (21776197 and 21776195), Shanxi Province Science Foundation for Youths (201701D211003) and Key Research and Development Program of Shanxi Province (International Cooperation, 201903D421074) for their financial support.

Density functional theory and kinetic Monte Carlo simulation study the strong metal-support interaction of dry reforming of methane reaction over Ni based catalysts

Xueyan Zou¹, Xiaodong Li², Xiaoyu Gao¹, Zhihua Gao¹, Zhijun Zuo¹, Wei Huang¹

1 Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, China;
2 College of Chemistry and Chemical Engineering, Jinzhong University, Jinzhong 030619, China

通讯作者: Zhijun Zuo, Wei Huang
基金资助:
The authors would like to thank the National Natural Science Foundation of China (21776197 and 21776195), Shanxi Province Science Foundation for Youths (201701D211003) and Key Research and Development Program of Shanxi Province (International Cooperation, 201903D421074) for their financial support.

Abstract

Abstract: Oxide supports modify electronic structures of supported metal nanoparticles, and then affect the catalytic activity associated with the so-called strong metal-support interaction (SMSI). We herein report the strong influence of SMSI employing Ni₄/α-MoC(111) and defective Ni₄/MgO(100) catalysts used for dry reforming of methane (DRM, CO₂ + CH₄ → 2CO + 2H₂) by using density functional theory (DFT) and kinetic Monte Carlo simulation (KMC). The results show that α-MoC(111) and MgO(100) surface have converse electron and structural effect for Ni₄ cluster. The electrons transfer from α-MoC(111) surface to Ni atoms, but electrons transfer from Ni atoms to MgO(100) surface; an extensive tensile strain is greatly released in the Ni lattice by MgO, but the extensive tensile strain is introduced in the Ni lattice by α-MoC. As a result, although both catalysts show good stability, H₂/CO ratio on Ni₄/α-MoC(111) is obviously larger than that on Ni₄/MgO(100). The result shows that Ni/α-MoC is a good catalyst for DRM reaction comparing with Ni/MgO catalyst.

Key words: DRM, MgO, Ni, α-MoC, SMSI

摘要： Oxide supports modify electronic structures of supported metal nanoparticles, and then affect the catalytic activity associated with the so-called strong metal-support interaction (SMSI). We herein report the strong influence of SMSI employing Ni₄/α-MoC(111) and defective Ni₄/MgO(100) catalysts used for dry reforming of methane (DRM, CO₂ + CH₄ → 2CO + 2H₂) by using density functional theory (DFT) and kinetic Monte Carlo simulation (KMC). The results show that α-MoC(111) and MgO(100) surface have converse electron and structural effect for Ni₄ cluster. The electrons transfer from α-MoC(111) surface to Ni atoms, but electrons transfer from Ni atoms to MgO(100) surface; an extensive tensile strain is greatly released in the Ni lattice by MgO, but the extensive tensile strain is introduced in the Ni lattice by α-MoC. As a result, although both catalysts show good stability, H₂/CO ratio on Ni₄/α-MoC(111) is obviously larger than that on Ni₄/MgO(100). The result shows that Ni/α-MoC is a good catalyst for DRM reaction comparing with Ni/MgO catalyst.

关键词: DRM, MgO, Ni, α-MoC, SMSI

Xueyan Zou, Xiaodong Li, Xiaoyu Gao, Zhihua Gao, Zhijun Zuo, Wei Huang. Density functional theory and kinetic Monte Carlo simulation study the strong metal-support interaction of dry reforming of methane reaction over Ni based catalysts[J]. Chinese Journal of Chemical Engineering, 2021, 29(1): 176-182.

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Density functional theory and kinetic Monte Carlo simulation study the strong metal-support interaction of dry reforming of methane reaction over Ni based catalysts

Density functional theory and kinetic Monte Carlo simulation study the strong metal-support interaction of dry reforming of methane reaction over Ni based catalysts

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