Quantum-chemical study on the catalytic activity of TinRumO2(1 1 0) surfaces on chlorine evolution

Citation: Xiao-Hua Hu, Jia-Chuan Pan, Dan Wang, Wen Zhong, Hao-Yuan Wang, Lin-Yi Wang. Quantum-chemical study on the catalytic activity of Ti_nRu_mO₂(1 1 0) surfaces on chlorine evolution[J]. Chinese Chemical Letters, 2015, 26(5): 595-598. doi: 10.1016/j.cclet.2014.12.011 shu

Quantum-chemical study on the catalytic activity of Ti_nRu_mO₂(1 1 0) surfaces on chlorine evolution

通讯作者: Xiao-Hua Hu,

基金项目:
We are grateful to the Natural Science Foundation of China (No. 51072239) (No. 51072239)

the Fundamental Research Funds for the Central Universities (No. CQDXWL-2012-032) for financial support. (No. CQDXWL-2012-032)

摘要: Based on the generalized gradient approximation (GGA), Perdew-Wang-91 (PW91) combined with a periodic slab model has been applied to study the catalytic activity of chlorine evolution on Ti_nRu_mO₂(1 1 0) surface. Metal oxide model Ti_nRu_mO₂ has been established with pure TiO₂ and RuO₂ on the basis set of Double Numerical plus polarization (DNP), in which the proportion of n:m was 3:1, 1:1, or 1:3. Analysis on the reaction activity in the electrochemical reaction and the electrochemical desorption reaction was based on Frontiermolecular orbital theory. The results show that the Ti_nRu_mO₂ with a ratio of Ti:Ru at 3:1 is best facilitates the electrochemical reaction and electrochemical desorption reaction to produce M-Cl_ads intermediate and precipitate Cl₂. In addition, the adsorption energy of Cl on the surface of Ti₃Ru₁O₂ possesses the minimum value of 2.514 eV, and thus electrochemical desorption reaction could occur most easily.

关键词:

English

Quantum-chemical study on the catalytic activity of Ti_nRu_mO₂(1 1 0) surfaces on chlorine evolution

1.
a College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China;
2.
b Department of Biomedical and Chemical Engineering, Syracuse University, Syracuse, NY, USA

Corresponding author: Xiao-Hua Hu,

Received Date: 10 August 2014
Available Online: 30 December 2014
Fund Project:

Abstract: Based on the generalized gradient approximation (GGA), Perdew-Wang-91 (PW91) combined with a periodic slab model has been applied to study the catalytic activity of chlorine evolution on Ti_nRu_mO₂(1 1 0) surface. Metal oxide model Ti_nRu_mO₂ has been established with pure TiO₂ and RuO₂ on the basis set of Double Numerical plus polarization (DNP), in which the proportion of n:m was 3:1, 1:1, or 1:3. Analysis on the reaction activity in the electrochemical reaction and the electrochemical desorption reaction was based on Frontiermolecular orbital theory. The results show that the Ti_nRu_mO₂ with a ratio of Ti:Ru at 3:1 is best facilitates the electrochemical reaction and electrochemical desorption reaction to produce M-Cl_ads intermediate and precipitate Cl₂. In addition, the adsorption energy of Cl on the surface of Ti₃Ru₁O₂ possesses the minimum value of 2.514 eV, and thus electrochemical desorption reaction could occur most easily.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

Quantum-chemical study on the catalytic activity of Ti_nRu_mO₂(1 1 0) surfaces on chlorine evolution

通讯作者: Xiao-Hua Hu,

English

Quantum-chemical study on the catalytic activity of Ti_nRu_mO₂(1 1 0) surfaces on chlorine evolution

Corresponding author: Xiao-Hua Hu,

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