典型文献
D-band frontier:A new hydrogen evolution reaction activity descriptor of Pt single-atom catalysts
文献摘要：
Hydrogen evolution reaction(HER)is crucial for achieving sustainable development and carbon neutrality,and thus demands efficient catalysts,which necessitates fundamental theory to relieve trial-and-error experiment.To fast screen HER candidates,most studies focus on d-band center(εd)associated with the Gibbs energy of H*adsorption(△GH*).Unfortunately,εd rule is not applicable to Pt single atoms on transition metal disulfides(Pt1/TMDs)because of the additional contributions from p states of S atom.Here,we propose a new HER descriptor-d-band frontier(df)by defining the weight of d-band in the energy range of[-1.0 eV,1.0 eV]of Pt single atoms.This df is exactly correlated with the △GH*of Pt1/TMDs,and thus perfectly describes the structure-activity relationship,as validated by systematical experimental evidences.Moreover,this df descriptor can be extended to Pt single atoms anchored on other supports(e.g.,C3N4,C,MoO3,and CoO),indicating its promising generality.
文献关键词：
中图分类号：
作者姓名：
Guangming Zhan;Yancai Yao;Fengjiao Quan;Huayu Gu;Xiao Liu;Lizhi Zhang
作者机构：
Key Laboratory of Pesticide&Chemical Biology of Ministry of Education,Institute of Applied&Environmental Chemistry,College of Chemistry,Central China Normal University,Wuhan 430079,Hubei,China;School of Environmental Science and Engineering,Shanghai Jiao Tong University,Shanghai 200240,China
文献出处：
引用格式：
[1]Guangming Zhan;Yancai Yao;Fengjiao Quan;Huayu Gu;Xiao Liu;Lizhi Zhang-.D-band frontier:A new hydrogen evolution reaction activity descriptor of Pt single-atom catalysts)[J].能源化学,2022(09):203-209
A类：
disulfides
B类：
band,frontier,new,hydrogen,evolution,reaction,activity,descriptor,single,catalysts,Hydrogen,HER,crucial,achieving,sustainable,development,carbon,neutrality,thus,demands,efficient,which,necessitates,fundamental,theory,relieve,trial,error,To,fast,screen,candidates,most,studies,focus,center,associated,Gibbs,energy,adsorption,GH,Unfortunately,rule,not,applicable,atoms,transition,metal,Pt1,TMDs,because,additional,contributions,from,states,Here,propose,df,by,defining,weight,range,eV,This,exactly,correlated,perfectly,describes,structure,relationship,validated,systematical,experimental,evidences,Moreover,this,extended,anchored,other,supports,C3N4,MoO3,CoO,indicating,its,promising,generality
AB值：
0.620674
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