Citation: YU Wei-Ling, ZUO Hui-Wen, LU Chun-Hai, LI Yi, ZHANG Yong-Fan, CHEN Wen-Kai. Density Functional Theory for the Investigation of Catalytic Activity of X@Cu₁₂ (X=Cu, Ni, Co, or Fe) for N₂O Decomposition[J]. Chinese Journal of Structural Chemistry, ;2015, 34(6): 822-836. doi: 10.14102/j.cnki.0254-5861.2011-0610 shu

Density Functional Theory for the Investigation of Catalytic Activity of X@Cu₁₂ (X=Cu, Ni, Co, or Fe) for N₂O Decomposition

YU Wei-Ling ^a ,
ZUO Hui-Wen ^a ,
LU Chun-Hai ^b,, ,
LI Yi ^a ,
ZHANG Yong-Fan ^a,c ,
CHEN Wen-Kai ^a,c,,

1.
a Department of Chemistry, Fuzhou University, Fuzhou 350116, China;
2.
b College of Nuclear Technology and Automation Engineering, Chengdu University of Technology, Chengdu 610059, China;
3.
c Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry (FTCC), Xiamen University, Xiamen 361005, China

Corresponding author: LU Chun-Hai, CHEN Wen-Kai,
Received Date: 23 December 2014
Available Online: 31 March 2015
Fund Project: This project was supported by the Natural Science Foundation of Fujian Province (2012J01041) (2012J01041)

We have investigated the reaction mechanism for N₂O decomposition on Cu₁₃ via density functional theory. It is found that N₂O decomposition on the cluster is more prone to be along the Eley-Rideal (ER) pathway in comparison with the Langmuir-Hinshelwood (LH) channel. There exists structural relaxation for Cu₁₃ cluster in the reaction, which may influence the catalytic activity of cluster for the subsequent N₂O decomposition. The core atom in the Cu₁₃ cluster is substituted with the Fe, Co, or Ni to enhance structural stability and prevent from the obvious configuration relaxation in the reaction. Note that these bimetallic clusters are of icosahedra as the Cu₁₃. They have activities for N₂O dissociation along ER pathway and the heteroatom in the cluster can prevent configuration from relaxation. Finally, the Ni@Cu₁₂ cluster can be as a superior catalyst in a complete catalytic cycle via comparison in this study.
- bimetallic cluster,
- reaction mechanism,
- catalytic activity,
- nitrous oxide decomposition,
- structural relaxation
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