过渡金属掺杂MoS_(2)析氢性能研究  

Effect of transition metal doping on the electrocatalytic performance of MoS_(2) towards hydrogen evolution reaction

作　　者：黄洛 张楠 江瑞斌 HUANG Luo;ZHANG Nan;JIANG Ruibin(School of Materials Science and Engineering,Shaanxi Normal University,Xi'an 710119,Shaanxi,China)

机构地区：[1]陕西师范大学材料科学与工程学院,陕西西安710119

出　　处：《陕西师范大学学报（自然科学版）》2023年第4期55-62,共8页Journal of Shaanxi Normal University：Natural Science Edition

基　　金：陕西省重点研发计划项目(2022GD-TSLD-67);陕西省“三秦学者”创新团队项目;中国博士后科学基金(2020M673335);中央高校基本科研业务费专项资金(GK202103055,GK202201003);清华大学新型陶瓷与精细加工国家重点实验室开放课题(KF202006);乌镇实验室开放课题(WKF2022003)。

摘　　要：采用密度泛函理论研究了不同过渡金属掺杂对MoS_(2)析氢性能的影响。分析了掺杂元素为第4周期过渡金属时,掺杂对MoS_(2)的平面、Mo边缘及S边缘析氢性能的影响。结果表明:本征MoS_(2)的边缘析氢性能远优于平面析氢性能,而S边缘的析氢性能高于Mo边缘。无论掺杂还是表面吸附过渡金属原子均提高了MoS_(2)平面的析氢性能,但是不同元素掺杂对S边缘和Mo边缘析氢性能的影响不同,计算结果表明Co掺杂MoS_(2)的平面、S边缘、Mo边缘具有最优的析氢性能,氢吸附的自由能变化分别为0.01 eV、-0.03 eV和0.07 eV。The effect of transition-metal-doping on the electrocatalytic performance of MoS_(2) towards hydrogen e volution reaction(HER)is studied by using of density functional theory calculation.The plane,Mo-edge S-edge structures of MoS_(2) are taken into consideration during calculation.The study doping elements are 3d transition metals.For intrinsic MoS_(2),the S-edge has the highest HER performance,the Mo-edge has the second highest performance,and the plane has the lowest performance.Both the doping and surface adsorption of transition metals enhance the HER performance of the MoS_(2) planar site.The effect of the transition-metal doping on the HER performance of Mo-edge and S-edges is dependent on the metal types.Among all of doped MoS_(2),Co-doped MoS_(2) has the best HER performance at the planar site,S-edge,and Mo-edge,with free energy change of 0.01 eV,-0.03 eV,and 0.07 eV for H adsorption,respectively.

关 键 词：过渡金属掺杂 MoS_(2) 析氢反应 自由能 第一性原理计算 

分 类 号：TB333[一般工业技术—材料科学与工程]