水电解制氢是较为常用且发展比较成熟的方法，如结合可再生能源发电可以大幅降低制氢成本。钼硫化合物是一种不含贵金属且高效的电催化析氢（HER）催化剂。但对于其真正的活性位点并未达成统一，且载体的作用也尚未明确。从理论上研究其真正的活性位点，对新型催化剂的设计优化具有重要的指导意义。本论文开展了对两种钼硫团簇[Mo3S13]2-和[Mo3S7Cl6]2-团簇及其与碳的复合材料电催化水分解析氢的机理研究。主要研究内容如下： （1）应用密度泛函方法（DFT/M06L）系统考察了两种钼硫团簇：[Mo3S13]2-和[Mo3S7Cl6]2-具体电催化析氢的反应路径，并与B3LYP和B97X...Water electrolysis is a commonly used technique to produce hydrogen. Combined with renewable energy can significantly reduce the cost of hydrogen production. Transition metal sulfides are found as noble metal-free and efficient catalysts towards HER. But there remain disagreements for its real active sites, and the roles of the substrates have not been clear. It is of great significance to study t...学位：理学硕士院系专业：化学化工学院_物理化学学号：2052014115160
