Citation: GUO Yun-Peng, FENG Jie, LI Wen-Ying. Effect of Ni Doping on Electron Transfer in Ni/MgO Catalysts[J]. Acta Physico-Chimica Sinica, ;2017, 33(9): 1796-1802. doi: 10.3866/PKU.WHXB201705081 shu

Effect of Ni Doping on Electron Transfer in Ni/MgO Catalysts

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 030024, P. R. China

Received Date: 3 April 2017
Revised Date: 20 April 2017

Fund Project: The project was supported by the National Natural Science Foundation of China (U1361202) and the National Key Research and DevelopmentProgram of China.

First-principles calculations based on density functional theory (DFT) have been used to investigate how Ni doping in the supporter impacts CH₄/CO₂ reforming over Ni/MgO catalysts. Ni8 clusters supported on different Ni_xMg_yO₂₇(100) slabs (x+y= 27) have been selected to model Ni/MgO catalysts with different Ni : Mg ratio. The CH₄/CO₂ reforming mechanisms on different Ni8/Ni_xMg_yO₂₇(100) slabs indicate that the energy barriers of CH₄ dissociated adsorption and CH_x oxidation both increase with an increase in the Ni : Mg ratio of the supporter. CH would be easily generated from the pyrolytic carbon. The electron structure analysis shows that the direction of electron transfer changes to “between metal and supporter” with increasing Ni : Mg ratio of the supporter, but not to “from supporter to metal” on pure Ni/MgO. When the Ni cluster is negative, electron transfer occurs between adsorbed species and Ni atoms in the surface layer of the Ni cluster, and CH₂ is the main species for CH_x oxidation. When the Ni cluster is positive, its Hirshfeld is stable, electron transfer occurs between adsorbed species and Ni atoms in the surface layer of the NiO-MgO solid solution, and CH is the main oxidative species. The electron deficiency of the Ni cluster is the reason for the poor catalytic performance of Ni/MgO with a high Ni doping ratio.
- CH₄/CO₂ reforming,
- Ni/MgO,
- Ni:Mg ratio,
- Electron transfer,
- DFT
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