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Density Functional Theory Study of Methane Adsorption on LaCoO3 (001) Surface

Paper Type 
Contributed Paper
Density Functional Theory Study of Methane Adsorption on LaCoO3 (001) Surface
Xuefeng Wang, Hongyan Zhang,Cunbao Deng, Ling Qiao and Shuangli Du

Ventilation air methane is released into the atmosphere by most coal mines owing to the low methane content, which not only causes a waste of resources but also results in irreparable damage to the environment. To clarify the catalytic mechanism of methane on perovskite-type oxide catalysts, density functional theory was used to study the adsorption behavior of CH4 and O2 molecules on the surface of LaCoO3 (001). Three and two possible adsorption configurations for CH4 and O2 molecules were found in the present work. The most stable adsorption configurations and Bader charges analysis show that the best adsorption site for methane and oxygen on the LaCoO3 (001) surface are both the top position of Co. It is well known that gas adsorption is an important step in the combustion process. In this work, we find that LaCoO3 shows higher adsorption energy for the two molecules compared with precious metal catalysts. It is, therefore, reasonable to deduce that LaCoO3 is a methane combustion catalyst with excellent catalytic performance, which will lay a solid theoretical foundation for the study of the catalytic mechanism of perovskite-type oxide catalysts.

Start & End Page 
1645 - 1656
Received Date 
Revised Date 
Accepted Date 
Full Text 
Correspondence & Author Name 
CH4, O2, LaCoO3, adsorption
Vol.48 No.6 (November 2021)
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