DONG Hongzhi, YIN Xiaohong*, SUI Dndan, LIU Yong

(School of Chemistry and Chemical Engineering, Tianjin University of Technology, Tianjin 300384, China)

Abstract:  Based on the first-principle of density functional theory (DFT), adsorption of carbon dioxide on both SrO- and TiO₂-terminated SrTiO₃(100) surfaces was simulated at different conditions to obtain the adsorption energies and structure parameters which would be valuable for disclosing the mechanism and stability. It was found that the structure, which C atom of CO₂ adsorbed on SrTiO₃(100) surface were more stable, especially for co-adsorption of both C and O atoms, the analysis of the mulliken charges and the density of state (DOS) to such a stable adsorption model showed that the adsorption of CO₂ on SrTiO₃(100) surface was dominated by the electronic on SrTiO₃(100) surface transitions to CO₂. The bent structure CO₂- anion was formed and the C-O bond became longer by CO₂ catching an electron.

Key words: CO₂; density functional theory; SrTiO₃; surface adsorption

E-mail: yinxiaohong@tjut.edu.cn

Journal of Molecular Catalysis, Vol. 26, Issue 6, 2012, 554-559