Paper Title:
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.

  Info
Periodical
Advanced Materials Research (Volumes 291-294)
Chapter
Material Design of Computer Aided
Edited by
Yungang Li, Pengcheng Wang, Liqun Ai, Xiaoming Sang and Jinglong Bu
Pages
1208-1211
DOI
10.4028/www.scientific.net/AMR.291-294.1208
Citation
Z. S. Gao, H. An, L. Lv, L. C. Hou, H. Han, X. J. Wang, "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
Online since
July 2011
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$32.00
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