Transition metal decorated bismuthene for ammonia synthesis:A density functional theory study

作     者：Jing Wu Lei Yang Xin Liu Beibei Xiao Zhimin Ao Jing Wu;Lei Yang;Xin Liu;Beibei Xiao;Zhimin Ao

作者机构：School of Energy and Power EngineeringJiangsu University of Science and TechnologyZhenjiang 212003China School of Chemistry and Chemical EngineeringInstitute for Computation in Molecular and Materials ScienceNanjing University of Science and TechnologyNanjing 210094China Institut Charles Gerhardt MontpellierUMR-5253Universitéde MontpellierCNRSENSCMPlace E.BataillonCedex 05Montpellier 34095France Advanced Interdisciplinary Institute of Environment and EcologyBeijing Normal UniversityZhuhai 519087China 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：2023年第34卷第6期

页      面：497-503页

核心收录：

学科分类：081702[工学-化学工艺] 081705[工学-工业催化] 08[工学] 0817[工学-化学工程与技术] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 

基　　金：the financial support from the National Natural Science Foundation of China(Nos.21503097,52130101,51701152,21806023 and 51702345) China Scholarship Council(No.202008320215) 

主　　题：Nitrogen reduction reaction Density functional theory Bismuthene Thermodynamic Electrocatalysts 

摘      要：The electrochemical nitrogen reduction reaction(NRR)for the ammonia production under ambient conditions is regarded as a sustainable alternative to the industrial Haber-Bosch ***,the electrocatalytic systems that efficiently catalyze nitrogen reduction remain *** the work,the nitrogen reduction activity of the transition metal decorated bismuthene TM@Bis is fully investigated by means of density functional theory *** results demonstrate that W@Bis delivers the best efficiency,wherein the potential-determining step is located at the last protonation step of^(*)NH_(2)+H^(+)+e^(-)→*NH_(3)via the distal mechanism with the limiting potential ULof 0.26 ***,the dopants of Re and Os are also promising candidates for experimental synthesis due to its good selectivity,in despite of the slightly higher ULof NRR with the value of 0.55 ***,the candidates of Ti,V,Nb and Mo delivered the relative lower ULof 0.35,0.37,0.41 and 0.43 V might be suffered from the side hydrogen evolution *** interestingly,a volcano curve is established between ULand valence electrons of metal elements wherein W with 4 electrons in d band located at the *** phenomenon originates from the underlying acceptance-back donation ***,our work provides a fundament understanding for the material design for nitrogen reduction electrocatalysis.