受加氢酶、仿生体系及已有双核金属配合物催化反应启发，根据此领域亟待解决的科学问题，拟用先进的理论化学方法深入研究铁基双金属配合物的催化CO2加氢反应的微观本质。探究“掺杂”、配位、微观环境对双核催化剂的金属角色、几何结构、金属键性质、供氢能力、催化剂稳活性的影响以及这些要素之间的关系。在此基础上对催化剂进行改进，力争从理论上设计出新型高效的铁基双核金属催化剂。另外，建立一套恰当、合理的理论研究方法和路线。希望该研究能为探究多核金属配合物为催化中心的天然金属酶的生物催化作用、构建人工光合系统的生物模拟、催化过程的实现人工调控提供理论支撑。

Inspired by hydrogenase, biomimetic system and catalytic reaction of existing binuclear metal complexes, according to the scientific questions to be solved urgently in this field, the mechanistic insights of the catalytic hydrogenation of carbon dioxide with iron-based bimetallic complexes would be investigated by state-of-the-art quantum chemical calculations. The influence of "doping", coordination and microscopic environment on roles of the metal, geometric structures, metal bond properties, hydrogen donor ability, stable activity of catalysts and the relationship among these elements would be investigated. We expect our study can provide valuable clues on the catalyst rational design. In addition, an appropriate and reliable theoretical method is to be established. The investigations on the bimetallic catalysts based on non-noble metals, are of great significance to the biological catalysis in the natural metalloenzymes, the construction of artificial photosynthesis system and the rational design of artificial regulation of the catalytic process.