结构相变和晶界对过渡金属硫族化合物电催化性能的影响机理研究

过渡金属硫族化合物（TMDs）由于其丰富的化学组成及独特的物理化学性质, 近几年成为材料领域的研究热点。重要的是，这类材料在特定条件下存在多种不同结构相的互相转化和共存。在对材料不进行任何掺杂和修饰的情况下，自身的结构相变和多相共存结构特征可以成功改变材料本身的物理化学性质，这使得TMDs材料在电子器件和能源领域有着比其他半导体材料更大的应用潜力。本项目基于申请人近几年在纳米材料模拟领域（尤其在TMDs材料模拟和催化产氢机理方面的研究）积累的经验和突出成果，采用多种模拟方法相结合对TMDs材料的结构相变及其对电催化反应的重要影响进行了系统的理论研究，同时结合实验对材料的结构表征和电催化测试，着重研究其结构相变机理和多相共存的晶界结构，揭示表面晶界和多相共存的结构特征对材料电催化机理和电催化性能的重要影响。

Transition metal chalcogenides (TMDs) become hot research topics in the field of materials in recent years due to their rich chemical composition and unique properties. Importantly, the TMDs materials possess a structural phase transition and coexistence of different structural phases under special condition. Without any doping and modification of the materials, the phase transition and heterogeneous phase coexistence can successfully modify the physical and chemical properties of the material itself, which makes TMDs materials are superior to the other semiconductors in the potential applications of electronic devices and energy materials. Based on the research experiences and outstanding achievements made by the applicant in recent years in the field of nanomaterials simulations (especially in the field of TMDs material and catalytic mechanism in hydrogen production), this project combines different computational methods to investigate the structural phase transition and its significant effects on the electrocatalytic reactions for TMDs materials. Together with the experimental characterization and the electrocatalytic tests, this project focuses on the phase transition mechanism between different structural phases and the grain boundary configurations between various phases, and explores the important influence of phase transition and heterogeneous phase coexistence on the electrocatalytic mechanism and electrocatalytic performance of TMDs materials.