典型文献
Design of CuCs-doped Ag-based Catalyst for Ethylene Epoxidation
文献摘要：
Our recent theoretical studies have screened out CuCs-doped Ag-based promising catalysts for ethylene epoxidation[ACS Catal.11,3371(2021)].The theoretical results were based on surface modeling,while in the actual reaction process Ag catalysts are particle shaped.In this work,we combine den-sity functional theory(DFT),Wulff construction theory,and micro kinetic analysis to study the catalytic performance of Ag catalysts at the particle model.It demonstrates that the CuCs-doped Ag catalysts are superior to pure Ag catalysts in terms of selectivity and activ-ity,which is further proved by experimental validation.The characterization analysis finds that both Cu and Cs dopant promote particle growth as well as particle dispersion,result-ing in a grain boundary-rich Ag particle.Besides,CuCs also facilitate electrophilic atomic oxygen formation on catalyst surface,which is benefitial for ethylene oxide formation and desorption.Our work provides a case study for catalyst design by combining theory and experiment.
文献关键词：
中图分类号：
作者姓名：
Qi-xing Wen;Haoxiang Xu;Yang Nan;Yuan Xie;Daojian Cheng
作者机构：
State Key Laboratory of Organic-Inorganic Composites,Beijing Key Laboratory of Energy Environ-mental Catalysis,Beijing University of Chemical Technology,Beijing 100029,China;Lanzhou Petrochemical Research Center,Petrochemical Research Institute,PetroChina,LanZhou 730060,China
文献出处：
引用格式：
[1]Qi-xing Wen;Haoxiang Xu;Yang Nan;Yuan Xie;Daojian Cheng-.Design of CuCs-doped Ag-based Catalyst for Ethylene Epoxidation)[J].化学物理学报（英文版）,2022(04):589-599
A类：
CuCs,Catal,Wulff,benefitial
B类：
Design,doped,Ag,Catalyst,Ethylene,Epoxidation,Our,recent,theoretical,studies,have,screened,out,promising,catalysts,ethylene,epoxidation,ACS,results,were,surface,modeling,while,actual,reaction,process,are,particle,shaped,In,this,work,combine,den,sity,functional,theory,DFT,construction,micro,kinetic,analysis,study,catalytic,performance,It,demonstrates,that,superior,pure,terms,selectivity,activ,which,further,proved,by,experimental,validation,characterization,finds,both,dopant,promote,growth,well,dispersion,grain,boundary,rich,Besides,also,facilitate,electrophilic,atomic,oxygen,formation,oxide,desorption,provides,case,design,combining
AB值：
0.546138
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