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

Paper Type	Contributed Paper
Title	Density Functional Theory Study of Methane Adsorption on LaCoO3 (001) Surface
Author	Xuefeng Wang, Hongyan Zhang,Cunbao Deng, Ling Qiao and Shuangli Du
Email	dsljoyful@163.com
Abstract: 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	2021-02-20
Revised Date	2021-06-15
Accepted Date	2021-06-23
Full Text	Download
Keyword	CH4, O2, LaCoO3, adsorption
Volume	Vol.48 No.6 (November 2021)
DOI
Citation	Wang X., Zhang H., Deng C., Qiao L. and Du S., Density Functional Theory Study of Methane Adsorption on LaCoO3 (001) Surface, Chiang Mai Journal of Science, 2021; 48(6): 1645-1656.
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Density Functional Theory Study of Methane Adsorption on LaCoO3 (001) Surface

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