A Theoretical Investigation on the Adsorption of CH₄ onto the Surfaces of BaZrO₃

Abstract

In this paper, a density functional theory based on the first-principles was employed to evaluate the adsorption of CH4onto the surfaces of BaZrO3catalysts. The absorption mechanism was derived by population and electronic states analysis on the basis of the electronic and surface structure calculations for BaZrO3. The (001) surface was calculated to be the adsorption surface for CH4owing to its high stability. Comparing to that for CH4absorbed on (001) surfaces, the frontier energy state was found to the key factor in controlling the adsorption behavior, which is mainly contributed by oxygen and Zr ions of the B-site. The most favorite adsorption site for CH4was located at B-sites of BaZrO3, where the A-site ions would adjust the charge of B-site ions and moreover affect the CH4adsorption. The results reported in this work may provide the fundamental understanding about the absorption of CH4inflammation catalysts with high-activity and high-stability.