D-band frontier: A new hydrogen evolution reaction activity descriptor of Pt single-atom catalysts  

作　　者：Guangming Zhan Yancai Yao Fengjiao Quan Huayu Gu Xiao Liu Lizhi Zhang 

机构地区：[1]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 [2]School of Environmental Science and Engineering,Shanghai jiao Tong University,Shanghai 200240,China

出　　处：《Journal of Energy Chemistry》2022年第9期203-209,I0007,共8页能源化学（英文版）

基　　金：supported by the National Natural Science Foundation of China(21872061,22102100);an the National Key Research and Development Program of China(2018YFC1800801)。

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(ε)associated with the Gibbs energy of H* adsorption(ΔG). Unfortunately, εrule is not applicable to Pt single atoms on transition metal disulfides(Pt_(1)/TMDs) because of the additional contributions from p states of S atom. Here, we propose a new HER descriptor — d-band frontier(d) by defining the weight of d-band in the energy range of [-1.0 eV, 1.0 eV] of Pt single atoms. This dis exactly correlated with the ΔGof Pt_(1)/TMDs, and thus perfectly describes the structure–activity relationship, as validated by systematical experimental evidences. Moreover, this ddescriptor can be extended to Pt single atoms anchored on other supports(e.g., CN, C, MoO, and CoO), indicating its promising generality.

关 键 词：Hydrogen evolution reaction Single atoms Transition metal disulfides DESCRIPTOR 

分 类 号：TQ426[化学工程]