Unveiling spin magnetic effect of TM doped SnS_(2) nanosheet with enhanced hydrogen evolution reaction  

作　　者：Ruixin Xu Tianzhao Lin Shiqian Cao Tingting Bo Yanyu Liu Wei Zhou 

机构地区：[1]Department of Applied Physics,Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology,School of Science,Tianjin University,Tianjin 300072,China [2]College of Physics and Materials Science,Tianjin Normal University,Tianjin 300387,China

出　　处：《Journal of Energy Chemistry》2024年第12期636-644,共9页能源化学（英文版）

基　　金：supported by the National Natural Science Foundation of China(51972227)。

摘　　要：Photoelectrochemical hydrogen evolution reaction(HER)is taken into account as an alternative to effective hydrogen production,emphasizing the importance of catalysts.The magnetism of catalysts could modulate the adsorption of the H atom and further enhance the HER activity.Herein,doping the double transition metal atoms on SnS_(2) nanosheet(TM_(2)@SnS_(2))to form the efficient magnetic catalyst is proposed to explore the spin magnetic effect on the HER performance.By performing first-principles calculations,nonmagnetic V_(2)@SnS_(2) is proved to be the candidate of the HER catalyst;nevertheless,the HER activities of antiferromagnetic and ferromagnetic V_(2)@SnS_(2) are relatively inferior due to the spin-induced charge redistribution.Meanwhile,machine learning analysis shows the absolute importance of the electronic structure of TM dopants and surrounding S ligands,and the HER activity could be predicted by the modified band centers of S-3p_(z) and TM-d.Furthermore,the proof-of-concept experiment has substantiated the above theoretical predictions by significantly increasing liner sweep voltammetry and photocurrent with applied magnetic field.This work provides a new avenue for uncovering the spin catalytic mechanism and the exploration and design of efficient HER catalysts.

关 键 词：Density functional theory Hydrogen evolution reaction Tin sulfide Transition metal doping Machine learning 

分 类 号：TQ116.2[化学工程—无机化工] O643.36[理学—物理化学] TP181[理学—化学]