作者：X. Q. Lu,* Z. G. Deng, S. X. Wei, Q. Zhu, W. L. Wang, W. Y. Guo, C.-M. L. Wu
关键字：ethanol decomposition
论文来源：期刊
具体来源：Catal. Sci. Technol.
发表时间：2015年

CO tolerance is one of the crucial factors to protect catalysts against inactivation along ethanol decomposition processes. Herein, the intrinsic essence of CO tolerance and the effect of alloying element Sn in Pt3Sn(111) are investigated by combining periodic density functional theory (DFT) and microkinetic modelling. It is found that the most competitive route to CO proceeds via CH3CH2OH [rightward arrow] CH3CH2O [rightward arrow] CH3CHO [rightward arrow] CH3CO [rightward arrow] CH2CO [rightward arrow] CH2 + CO. Beneficial from the easily-oxidated CH3CO, hard-forming but readily-desorbed CH2CO, and the less competitive C-C bond scission occurs before the C?-H, C?-H, and O-H bond scission, the formation of CO is not facile on Pt3Sn(111). The alloying element Sn plays bifunctional and ligand effect roles to effectively strengthen the O-end species adsorptions, adjusts the alloy electronic structures, weakens the Pt-CO bonds, and thus facilitating CO elimination from Pt3Sn(111)