Quantum-chemical study on the catalytic activity of TinRUmO2 （110） surfaces on chlorine evolution

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 TinRumO2 （1 1 0） surface. Metal oxide model TinRumO2 has been established with pure TiO2 and Ru02 on the basis se...

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Bibliographic Details
Published in:中国化学快报：英文版 2015 (5), p.595-598
Main Author: Xiao-Hua Hu Jia-Chuan Pan Dan Wang Wen Zhong Hao-Yuan Wang Lin-Yi Wang
Format: Article
Language:English
Subjects:
催化活性
化学研究
反应分析
广义梯度近似
析氯
电化学反应
表面
量子
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Summary: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 TinRumO2 （1 1 0） surface. Metal oxide model TinRumO2 has been established with pure TiO2 and Ru02 on the basis set of Double Numerical plus polarization （DNP）, in which the proportion of n：m was 3：1, 1 ：l, or 1：3. Analysis on the reaction activity in the electrochemical reaction and the electrochemical desorption reaction was based on Frontier molecular orbital theory. The results show that the TinRumO2 with a ratio of Ti：Ru at 3：1 is best facilitates the electrochemical reaction and electrochemical desorption reaction to produce M-Clads intermediate and precipitate C12. In addition, the adsorption energy of Cl on the surface of Ti3RU102 possesses the minimum value of 2.514 eV, and thus electrochemical desorption reaction could occur most easily.
ISSN:1001-8417
1878-5964