铂族过渡金属在燃料电池、电解水制氢等重要电催化体系中扮演着不可或缺的角色。在铂族金属中引入其它组分是进一步改进其催化性能的重要手段。由于将硼元素掺入铂族金属能够产生独特的新催化性质，对铂族过渡金属-硼复合物的研究成为了目前实验和理论共同关注的热点。为了探明硼元素引入对铂族金属结构和催化性质上的影响，本课题将结合新近发展的全局结构优化方法与密度泛函理论计算，深入研究铂族金属-硼复合物组成与结构的关系，归纳出材料的特征结构基元，并在此基础上通过研究材料上重要电化学反应的机理和动力学过程，将材料的结构与其电催化性能相衔接。此外，我们还将考察催化剂组成与结构对于反应环境的响应，建立起能够更好地描述实际电催化体系的理论研究框架，为开发具有更低成本和更佳性能的新催化材料提供理论指导。

Platinum-group metals play an indispensable role in many important electrocatalytic systems, such as fuel cells and water electrolysis. The introduction of other components into platinum-group metals is an important way to further improve their catalytic performances. Due to the unique catalytic properties of boron doped platinum-group metals, the study of boron containing platinum-group metals has become a hotspot in both experimental and theoretical areas. In order to investigate the effects of boron doping on the structures and catalytic properties of platinum-group metal based catalysts, we will carefully study the relationship between composition and structure of boron containing platinum-group metals by combining the newly developed global optimization method and density functional theory calculation. Based on the understanding of the structural potential surface of the material, we will then try to establish the connection between structures and electrocatalytic properties by investigating the mechanisms and dynamic processes of important electrochemical reactions on the catalysts. Furthermore, we will also research on the influence of reaction environment on the structure of catalyst. This project is aimed to establish a theoretical framework to better describe actual electrocatalytic systems and provide theoretical guidance for the development of novel catalytic materials with lower cost and better performance.