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 Zou; Xiaodong Li; Xiaoyu Gao; Zhihua Gao; Zhijun Zuo; Wei Huang

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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

Catalysis, Kinetics and Reaction Engineering | Updated：2026-01-06

- Density functional theory and kinetic Monte Carlo simulation study the strong metal-support interaction of dry reforming of methane reaction over Ni based catalysts
- Chinese Journal of Chemical Engineering Vol. 29, Issue 1, Pages: 176-182(2021)
- Affiliations：
  
  1. Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology,Taiyuan,China,030024
  2. College of Chemistry and Chemical Engineering, Jinzhong University,Jinzhong,China,030619
- Author bio：
- Funds：
- DOI：
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- Published：2021
- Accepted：
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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.
DOI：

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. DOI：

摘要

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 Ni

/α-MoC(111) and defective Ni

/MgO(100) catalysts used for dry reforming of methane (DRM

+ CH

→ 2CO + 2H

) 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 Ni

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

/CO ratio on Ni

/α-MoC(111) is obviously larger than that on Ni

/MgO(100). The result shows that Ni/α-MoC is a good catalyst for DRM reacti

on comparing with Ni/MgO catalyst.

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