典型文献
Tandem catalysis on adjacent active motifs of copper grain boundary for efficient CO2 electroreduction toward C2 products
文献摘要：
Copper(Cu)is a special electrocatalyst for CO2 reduction reaction(CO2RR)to multi-carbon products.Experimentally introducing grain boundaries(GBs)into Cu-based catalysts is an efficient strategy to improve the selectivity of C2+products.However,it is still elusive for the C2+product generation on Cu GBs due to the complex active sites.In this work,we found that the tandem catalysis pathway on adja-cent active motifs of Cu GB is responsible for the enhanced activity for C2+production by first principles calculations.By electronic structure analysis shows,the d-band center of GB site is close to the Fermi level than Cu(100)facet,the Cu atomic sites at grain boundary have shorter bond length and stronger bonding with *CO,which can enhance the adsorption of *CO at GB sites.Moreover,CO2 protonation is more favorable on the region Ⅲ motif(0.84 eV)than at Cu(100)site(1.35 eV).Meanwhile,the regionⅡ motif also facilitate the C-C coupling(0.72 eV)compared to the Cu(100)motif(1.09 eV).Therefore,the region Ⅲ and Ⅱ motifs form a tandem catalysis pathway,which promotes the C2+selectivity on Cu GBs.This work provides new insights into CO2RR process.
文献关键词：
中图分类号：
作者姓名：
Tao Luo;Kang Liu;Junwei Fu;Shanyong Chen;Hongmei Li;Junhua Hu;Min Liu
作者机构：
Hunan Joint International Research Center for Carbon Dioxide Resource Utilization,State Key Laboratory of Powder Metallurgy,School of Physics and Electronics,Central South University,Changsha 410083,Hunan,China;School of Materials Science and Engineering,Zhengzhou University,Zhengzhou 450002,Henan,China
文献出处：
引用格式：
[1]Tao Luo;Kang Liu;Junwei Fu;Shanyong Chen;Hongmei Li;Junhua Hu;Min Liu-.Tandem catalysis on adjacent active motifs of copper grain boundary for efficient CO2 electroreduction toward C2 products)[J].能源化学,2022(07):219-223
A类：
C2+product,C2+production,C2+selectivity
B类：
Tandem,catalysis,adjacent,active,motifs,copper,grain,boundary,efficient,electroreduction,toward,Copper,special,electrocatalyst,reaction,CO2RR,multi,carbon,Experimentally,introducing,boundaries,GBs,into,catalysts,strategy,improve,C2+products,However,still,elusive,generation,due,complex,sites,In,this,work,found,that,tandem,pathway,responsible,enhanced,activity,by,first,principles,calculations,By,electronic,structure,analysis,shows,band,center,close,Fermi,level,than,facet,atomic,have,shorter,length,stronger,bonding,which,can,adsorption,Moreover,protonation,more,favorable,region,eV,Meanwhile,also,facilitate,coupling,compared,Therefore,form,promotes,This,provides,new,insights,process
AB值：
0.50786
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