典型文献
The regulating effect of doping Cu on the catalytic performance of CO oxidative coupling to DMO on PdxCuy/GDY:A DFT study
文献摘要：
Rely on the density functional theory(DFT)calculation,the catalytic performance of PdxCuy/GDY(x=1,2,3,4;x+y≤4)for CO oxidative coupling reaction was obtained.The Pdx/GDY(x=1,2,3,4)are not ideal catalyst for dimethyl oxalate(DMO)formation because by-product dimethyl carbonate(DMC)is easily formed on Pdi/GDY and Pd2/GDY,and high activation energies are needed on Pd3/GDY and Pd4/GDY.Therefore the second metal Cu is doped to regulate the performance of Pdx/GDY(x=1,2,3,4).Doping Cu not only improve the activity of DMO formation,but more importantly,controlling the ratio of Cu:Pd can effectively regulate the selectivity of DMO.Thus taking into account the activity and selectivity of the reaction for the preparation of DMO by CO oxidative coupling,the Pd1Cu1/GDY and Pd1Cu2/GDY with the activation energies of 105.2 and 99.2 kJ mol-1 to generate DMO show excellent catalytic activity and high DMO selectivity,which are considered as good catalysts for CO oxidative coupling.The differential charge density analysis shows the decrease in the charge density of metal clusters is an important reason for improving the selectivity of the catalyst.
文献关键词：
中图分类号：
作者姓名：
Juan Zhao;Min Han;Zhanhui Wang;Lixia Ling;Riguang Zhang;Baojun Wang
作者机构：
College of Chemistry and Chemical Engineering,Taiyuan University of Technology,Taiyuan,030024,China;Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province,Taiyuan University of Technology,Taiyuan,030024,China
文献出处：
引用格式：
[1]Juan Zhao;Min Han;Zhanhui Wang;Lixia Ling;Riguang Zhang;Baojun Wang-.The regulating effect of doping Cu on the catalytic performance of CO oxidative coupling to DMO on PdxCuy/GDY:A DFT study)[J].绿色能源与环境（英文）,2022(04):742-754
A类：
PdxCuy,Pdi,Pd2,Pd1Cu1,Pd1Cu2
B类：
regulating,doping,catalytic,performance,oxidative,coupling,DMO,GDY,DFT,study,Rely,density,functional,theory,calculation,x+y,reaction,was,obtained,are,not,ideal,dimethyl,oxalate,formation,because,by,product,carbonate,DMC,easily,formed,high,activation,energies,needed,Pd3,Pd4,Therefore,second,metal,doped,regulate,Doping,only,improve,activity,but,more,importantly,controlling,can,effectively,selectivity,Thus,taking,into,account,preparation,kJ,generate,excellent,which,considered,good,catalysts,differential,charge,analysis,shows,decrease,clusters,reason,improving
AB值：
0.409371
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