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

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.