基于非贵金属中心的转移氢化催化体系，可以在温和的条件下，实现催化氢化反应，在有机合成，工业催化以及化学储氢反应中有着重要的意义和广阔的应用前景。在该研究领域内，对反应机理的总结和归纳并不全面，对影响催化剂驱动力和反应机理的重要因素也没有进行深入的讨论。针对目前研究中所面临的研究现状，本项目从理论角度出发，通过量子化学手段，梳理转移氢化催化体系的机理类型，建立完整系统的理论框架，对影响催化剂活性和反应性的重要影响因素，如氢源活性、金属中心、配体效应和溶剂化作用进行总结和归纳。同时利用计算化学手段设计新型基于非贵金属的转移氢化催化剂，进一步探索构效关系。通过系统研究,深入认识非贵金属转移氢化催化体系的结构—活性—机理之间的规律，为设计新型高效转移氢化催化剂提供重要的设计思路和理论基础。

The transfer hydrogenation system based on earth-abundant transition metal elements can achieve catalytic transfer hydrogenation reaction under benign conditions, which is of great significance and has an extensive application in organic synthesis, industrial catalysis and chemical hydrogen storage reaction. However, the catalytic mechanistic insight still lacks for further summary and discussion. Confronting the current lack of research in this area, this research project is intended to provide an overview of the mechanistic details from the perspective of quantum chemistry. A theoretical frame will be built and the important factors will be summarized, including the nature of hydrogen source, the electronic structure of metal center, the ligand effect and the solvation process, which have tremendous impact on the activity and reactivity. Using the state-of-art computational method, we can design new catalytic system based on earth-abundant metal for transfer hydrogenation reaction and further illuminate the structure-activity relationship. Based on these understanding, this study will provide insights and guidelines for the design and development of novel efficient transfer hydrogenation system.