Effect of the Ni size on CH<sub>4</sub>/CO<sub>2</sub> reforming over Ni/MgO catalyst:A DFT study

Yunpeng Guo; Jie Feng; Wenying Li

doi:10.1016/j.cjche.2017.03.024

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Effect of the Ni size on CH₄/CO₂ reforming over Ni/MgO catalyst:A DFT study

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

- Effect of the Ni size on CH₄/CO₂ reforming over Ni/MgO catalyst:A DFT study
- Effect of the Ni size on CH₄/CO₂ reforming over Ni/MgO catalyst:A DFT study
- 中国化学工程学报（英文版） 2017年25卷第10期页码：1442-1448
- Affiliations：
  
  1. Key Laboratory of Coal Science and Technology for Ministry of Education and Shanxi Province(Taiyuan University of Technology),Taiyuan,China,030024
  2. Training Base of State Key Laboratory of Coal Science and Technology Jointly Constructed by Shanxi Province and Ministry of Science and Technology, Taiyuan University of Technology,Taiyuan,China,030024
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2017.03.024
  中图分类号：
- 纸质出版：2017
- Accepted：
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Yunpeng Guo, Jie Feng, Wenying Li. Effect of the Ni size on CH₄/CO₂ reforming over Ni/MgO catalyst:A DFT study[J]. 中国化学工程学报（英文版）, 2017,25(10):1442-1448. DOI: 10.1016/j.cjche.2017.03.024.

/CO
Yunpeng Guo, Jie Feng, Wenying Li. Effect of the Ni size on CH₄/CO₂ reforming over Ni/MgO catalyst:A DFT study[J]. 中国化学工程学报（英文版）, 2017,25(10):1442-1448. DOI: 10.1016/j.cjche.2017.03.024. DOI：

/CO DOI： 10.1016/j.cjche.2017.03.024.

摘要

Abstract

Carbon deposition is sensitive to the metal particle sizes of supported Ni catalysts in CH

/CO

reforming. To explore the reason of this phenomenon

Ni4

Ni8

and Ni12 which reflect the different cluster thicknesses supported on the MgO(100) slabs

have been employed to simulate Ni/MgO catalysts

and the reaction pathways of CH

/CO

reforming on Ni

/MgO(100) models are investigated by density functional theory. The reforming mechanisms of CH

/CO

on different Ni

/MgO(100) indicate the energy barriers of CH

dissociated adsorption

CH dissociation

and C oxidation three factors are all declining with the decrease of the Ni cluster sizes. The Hirshfeld charges analyses of three steps as described above show only Ni atoms in bottom two layers can obtain electrons from the MgO supporters

and the main electron transfer occurs between adsorbed species and their directly contacted Ni atoms. Due to more electron-rich Ni atoms in contact with the MgO supporters

the Ni/MgO catalysts with small Ni particles have a strong metal particle size effect and lead to its better catalytic activity.

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Effect of the Ni size on CH4/CO2 reforming over Ni/MgO catalyst:A DFT study

Effect of the Ni size on CH4/CO2 reforming over Ni/MgO catalyst:A DFT study

DOI：10.1016/j.cjche.2017.03.024

摘要

Abstract

关键词

Keywords

references

Effect of the Ni size on CH₄/CO₂ reforming over Ni/MgO catalyst:A DFT study

Effect of the Ni size on CH₄/CO₂ reforming over Ni/MgO catalyst:A DFT study