Study on CH4 Adsorption onto the Surfaces of Perovskite ABO3 ( A=La, Ba; B=Zr, Co, Ce) by Density Functional Theory

Zi Shu Gao; Hua An; Li Lv; Li Chun Hou; Hui Han; Xiao Jing Wang

doi:10.4028/www.scientific.net/AMR.291-294.1208

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 291-294Study on CH4 Adsorption onto the Surfaces of...

Study on CH₄ Adsorption onto the Surfaces of Perovskite ABO₃ ( A=La, Ba; B=Zr, Co, Ce) by Density Functional Theory

Abstract:

The adsorption of CH₄ onto the surfaces of perovskite-type catalysts ABO₃( A=La, Ba; B=Zr, Co, Ce) was investigated by a density functional theory based on the first-principles in this paper. The absorption mechanism was derived by population and electronic states analysis on the basis of the electronic and surface structure calculations. For A=Ba and B=Zr, the frontier energy state was found to the key factor in controlling the adsorption behavior of CH₄ absorbed on (001) surfaces, which is mainly contributed by oxygen and B-site ions. The most favorite adsorption site for CH₄ was located at B-sites of perovskite catalysts ABO₃, where the A-site ions adjust the charge of B-site ions and moreover affect the CH₄ adsorption.

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Advanced Materials Research (Volumes 291-294)

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1208-1211

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.291-294.1208

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Online since:

July 2011

Authors:

Zi Shu Gao, Hua An, Li Lv, Li Chun Hou, Hui Han, Xiao Jing Wang

Keywords:

CH₄ Inflammation, Density Function Theory (DFT), Perovskite–Type Oxides

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