【摘 要】
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We report the competitive adsorption of CO, ethylene and acetate on a Pd-Au (100) surface in the reaction system of vinyl acetate synthesis with DFT method.The
【机 构】
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KeyLaboratoryforGreenChemicalTechnologyofMinistryofEducation,TianjinUniversityR&DCenterforPetrochemi
【出 处】
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第七届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
We report the competitive adsorption of CO, ethylene and acetate on a Pd-Au (100) surface in the reaction system of vinyl acetate synthesis with DFT method.The effect of CO on the catalytic performance of Pd-Au in the vinyl acetate system was also studied.Moreover, the method of reducing the content of CO in the industrial process and the reaction path of CO on the Pd-Au catalyst was investigated.Furthermore, the effect of CO on the acetoxylation of ethylene to vinyl acetate was reflected in two aspects.Firstly, the adsorption of CO on a Pd atom is more stable than that of ethylene, in which the adsorption of ethylene is blocked and the catalytic activity of the Pd-Au alloy decreases.Secondly, the Pd-Au alloy can catalyze the CO oxidation reaction.
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