Enhancing hydrogen evolution reaction performance of transition metal doped two-dimensional electride Ca_(2)N  

作　　者：Baoyu Liu Ziqiang Chen Rui Xiong Xuhui Yang Yinggan Zhang Teng Xie Cuilian Wen Baisheng Sa 

机构地区：[1]Multiscale Computational Materials Facility,and Key Laboratory of Eco-materials Advanced Technology,College of Materials Science and Engineering,Fuzhou University,Fuzhou 350100,China [2]College of Environmental Science and Engineering,Fujian Key Laboratory of Pollution Control&Resource Reuse,Fujian Normal University,Fuzhou 350007,China [3]College of Materials,Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry,Xiamen University,Xiamen 361005,China

出　　处：《Chinese Chemical Letters》2023年第6期487-491,共5页中国化学快报（英文版）

基　　金：supported by the National Natural Science Foundation of China(No.21973012);the Natural Science Foundation of Fujian Province(Nos.2020J01474,2021J06011 and 2020J01351);the"Qishan Scholar"Scientific Research Project of Fuzhou University。

摘　　要：Two-dimensional electride Ca_(2)N has strong electron transfer ability and low work function,which is a potential candidate for hydrogen evolution reaction(HER)catalyst.In this work,based on density functional theory calculations,we adopt two strategies to improve the HER catalytic activity of Ca_(2)N monolayer:introducing Ca or N vacancy and doping transition metal atoms(TM,refers to Ti,V,Cr,Mn,Fe,Zr,Nb,Mo,Ru,Hf,Ta and W).Interestingly,the Gibbs free energyΔG_(H*)of Ca_(2)N monolayer after introducing N vacancy is reduced to-0.146 e V,showing good HER catalytic activity.It is highlighted that,the HER catalytic activity of Ca_(2)N monolayer can be further enhanced with TM doping,the Gibbs free energyΔG_(H*)of single Mo and double Mn doped Ca_(2)N are predicted to be 0.119 and 0.139 e V,respectively.The present results will provide good theoretical guidance for the HER catalysis applications of two-dimensional electride Ca_(2)N monolayer.

关 键 词：Two-dimensional electride Ca_(2)N Density functional theory calculations Hydrogen evolution reaction Transition metal doping 

分 类 号：TQ116.2[化学工程—无机化工] TQ426