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.
Yungang Li, Pengcheng Wang, Liqun Ai, Xiaoming Sang and Jinglong Bu
Z. S. Gao et al., "Study on CH4 Adsorption onto the Surfaces of Perovskite ABO3 ( A=La, Ba; B=Zr, Co, Ce) by Density Functional Theory", Advanced Materials Research, Vols. 291-294, pp. 1208-1211, 2011