典型文献
Anchor single atom in h-BN assist NO synthesis NH3:a computational view
文献摘要：
Synthesis of ammonia gas through environ-mental protection and low-cost electrocatalysis is one of the ways to solve the current human energy problems.Herein,through the study of density functional theory(DFT),a series of transition metal single atoms are embedded in the defect-containing h-BN to construct a TM@B2N2(TM=Ti-Zn,Nb-Ag)two-dimensional nanostructure.The activation effect of these single-atom catalysts on NO molecules and the electrochemical per-formance of catalyzing NO reduction reaction(NORR)were explored.All reaction pathways are studied in detail,and competition between hydrogen proton and ammonia(NH3)oxidation with NORRs is also explored.Among the 16 transition metal atoms we studied,the intercalation of Pb atom into h-BN has the best catalytic activity.The reaction rate-limiting potential of NORR is only 0.55 eV,and the surface HER reaction and ammonia oxidation can be effectively inhibited.It is hoped that our research can further promote the application of h-BN in the field of catalysis and provide some guidance for experimental workers in the field of ammonia synthesis.
文献关键词：
中图分类号：
作者姓名：
Chao-Zheng He;Ya-Xing Zhang;Jia Wang;Ling Fu
作者机构：
Institute of Environment and Energy Catalysis,Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices,School of Materials Science and Chemical Engineering,Xi'an Technological University,Xi'an 710021,China;College of Resources and Environmental Engineering,Tianshui Normal University,Tianshui 741001,China
文献出处：
引用格式：
[1]Chao-Zheng He;Ya-Xing Zhang;Jia Wang;Ling Fu-.Anchor single atom in h-BN assist NO synthesis NH3:a computational view)[J].稀有金属（英文版）,2022(10):3456-3465
A类：
B2N2,NORR,NORRs
B类：
Anchor,single,BN,assist,synthesis,NH3,computational,view,Synthesis,ammonia,gas,through,environ,protection,low,cost,electrocatalysis,one,solve,current,human,energy,problems,Herein,study,density,functional,theory,DFT,series,transition,metal,atoms,are,embedded,defect,containing,construct,TM,Ti,Nb,Ag,two,dimensional,nanostructure,activation,these,catalysts,molecules,electrochemical,formance,catalyzing,reduction,reaction,were,explored,All,pathways,studied,detail,competition,between,hydrogen,proton,oxidation,also,Among,intercalation,Pb,into,has,best,catalytic,activity,rate,limiting,potential,only,eV,surface,HER,can,effectively,inhibited,It,hoped,that,our,research,further,promote,application,field,provide,some,guidance,experimental,workers
AB值：
0.592296
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