Computational screening study of double transition metal carbonitrides M′_(2)M″CNO_(2)-MXene as catalysts for hydrogen evolution reaction  

作　　者：Zhoulan Zeng Xingzhu Chen Kaiyi Weng Yang Wu Peng Zhang Jizhou Jiang Neng Li 

机构地区：[1]State Key Laboratory of Silicate Materials for Architectures,Wuhan University of Technology,Wuhan,Hubei,China [2]Shenzhen Research Institute of Wuhan University of Technology,Shenzhen,China [3]State Center for International Cooperation on Designer Low-Carbon&Environmental Materials(CDLCEM),School of Materials Science and Engineering,Zhengzhou University,Zhengzhou,Henan,China [4]School of Environmental Ecology and Biological Engineering,School of Chemistry and Environmental Engineering,Wuhan Institute of Technology,Wuhan,P.R.China

出　　处：《npj Computational Materials》2021年第1期713-719,共7页计算材料学（英文）

基　　金：This work was supported by the Fok Ying-Tong Education Foundation for Young Teachers in the Higher Education Institutions of China(No.161008);the Natural Science Fund for Distinguished Young Scholars of Hubei Province(No.2020CFA087);the Basic Research Program of Shenzhen(No.JCYJ20190809120015163);the Fundamental Research Funds for the Central Universities(No.2019-III-034);the supports from the State Key Laboratory of Silicate Materials for Architectures and National Supercomputer Center at Shenzhen and Shanghai were acknowledged.

摘　　要：Two-dimensional(2D)transition metal carbonitrides(MXene)have attracted growing interest in electrocatalytic hydrogen production due to its structural and electronic properties.In this work,the hydrogen evolution reaction(HER)activity of all 64 Oterminated ordered double transition metal carbonitrides in the form of M′_(2)M″CNO_(2)(M′=Ti,V,Cr,Zr,Nb,Mo,Hf,Ta;M″=Ti,V,Cr,Zr,Nb,Mo,Hf,Ta)has been investigated by well-defined density functional theory(DFT)calculations.The results indicate that there are 11M′_(2)M″CNO_(2)-MXene candidates whose HER performance is superior to that of Pt.Moreover,according to the stability screening,it is proved that Ti_(2)NbCNO_(2),Mo_(2)TiCNO_(2),and Ti_(2)VCNO_(2) are more stable than other candidates.Especially,Ti_(2)NbCNO_(2) have the potential to be perfect HER catalyst with the small Gibbs free energies of hydrogen adsorption(ΔGH)value of 0.02 eV,abundant catalytic sites on the C-side,and better stability.This work paves the way on designing excellent HER catalyst candidates based on M′_(2)M″CNO_(2)-MXenes.

关 键 词：properties stability transition 

分 类 号：O64[理学—物理化学]