典型文献
Reaction Mechanism of One-Step Conversion of Ethanol to 1,3-Butadiene over Zn-Y/BEA and Superior Catalysts Screening
文献摘要：
The one-step conversion of ethanol to 1,3-butadiene has achieved a breakthrough with the development of beta zeolite sup-ported dual metal catalysts.However,the reaction mechanism from ethanol to buta-diene is complex and has not yet been fully elucidated,and no catalyst screening ef-fort has been done based on central metal atoms.In this work,density functional theory(DFT)calculations were employed to study the mechanism of one-step con-version of ethanol to butadiene over Zn-Y/BEA catalyst.The results show that ethanol dehydrogenation prefers to pro-ceed on Zn site with a reaction energy of 0.77 eV in the rate-determining step,and the aldol condensation to produce butadiene prefers to proceed on Y site with a reaction energy of 0.69 eV in the rate-determining step.Based on the mechanism revealed,six elements were selected to replace Y for screening superior combination of Zn-M/BEA(M=Sn,Nb,Ta,Hf,Zr,Ti;BEA:beta polymorph A)for this reaction.As a result,Zn-Y/BEA(0.69 eV)is proven to be the most preferring catalyst compared with the other six ones,and Zn-Zr/BEA(0.85 eV),Zn-Ti/BEA(0.87 eV),and Zn-Sn/BEA(0.93 eV)can be potential candidates for the conversion of ethanol to butadiene.This work not only provides mechanistic insights into one-step catalytic conversion of ethanol to butadiene over Zn-Y/BEA catalyst but also offers more promising catalyst candidates for this reaction.
文献关键词：
中图分类号：
作者姓名：
Shu-Xuan Dang;Han-Xuan Liu;Tao Ban;Xin Gao;Zheng-Qing Huang;Dong-Yuan Yang;Chun-Ran Chang
作者机构：
Shaanxi Key Laboratory of Energy Chemical Process Intensification,School of Chemical Engineering and Technology,Xi'an Jiaotong University,Xi'an 710049,China;Shaanxi Yanchang Petroleum(Group)Corp.Ltd.,Xi'an 710065,China;Shaanxi Key Laboratory of Low Metamorphic Coal Clean Utilization,School of Chemistry and Chemical Engineering,Yulin University,Yulin 719000,China
文献出处：
引用格式：
[1]Shu-Xuan Dang;Han-Xuan Liu;Tao Ban;Xin Gao;Zheng-Qing Huang;Dong-Yuan Yang;Chun-Ran Chang-.Reaction Mechanism of One-Step Conversion of Ethanol to 1,3-Butadiene over Zn-Y/BEA and Superior Catalysts Screening)[J].化学物理学报（英文版）,2022(04):600-610
A类：
buta,ceed
B类：
Reaction,Mechanism,One,Step,Conversion,Ethanol,Butadiene,over,BEA,Superior,Catalysts,Screening,step,conversion,ethanol,butadiene,has,achieved,breakthrough,development,beta,zeolite,ported,dual,metal,catalysts,However,reaction,mechanism,from,complex,not,yet,been,fully,elucidated,screening,fort,done,central,atoms,In,this,work,density,functional,theory,DFT,calculations,were,employed,study,results,show,that,dehydrogenation,prefers,site,energy,eV,rate,determining,aldol,condensation,produce,proceed,Based,revealed,six,elements,selected,replace,superior,combination,Sn,Nb,Ta,Hf,Zr,Ti,polymorph,proven,most,preferring,compared,other,ones,potential,candidates,This,only,provides,mechanistic,insights,into,catalytic,also,offers,more,promising
AB值：
0.467157
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