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Location: Home>Papers of Journal of Molecular Catalysis
Calculation of CO2 adsorption on SrTiO3(100) with density functional theory
2013-02-28 ArticleSource:
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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


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

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