本项目采用密度泛函理论和动力学蒙特卡洛方法，并结合催化剂常用表征技术的计算模拟，对双金属型和团簇负载型两种铜基模型催化剂的构型、电子结构以及催化CO2加氢合成甲醇的反应机理进行系统研究，通过分析反应关键中间产物与催化剂之间各类吸附键的成键性质，重点探讨决定中间体吸附构型和稳定性的各种因素以及它们对甲醇合成选择性和活性的影响，探索通过调整体系各部分的结构和组成来提高催化剂性能的可能途径，进而为新型铜基甲醇合成多相催化剂的设计和研制提供理论依据和设计思路。

Using density functional theory and the kinetic Monte Carlo method, as well as the aid of theoretical simulation of characterization technique of catalysts, the geometries, electronic structures and the reaction mechanisms of methanol synthesis via CO2 hydrogenation on two kinds of copper-based model catalysts, including the bimetallic surface and the supported copper cluster, will be investigated systematically in this project. Based on the analyses of the characteristics of those adsorption bonds between reaction intermediate and catalyst, we will focus on exploring the key factors that will affect the configuration and stability of intermediate as well as their influences on the selectivity and activity of methanol synthesis. According to the results of theoretical predictions, some possible ways to improve the performances of catalyst will be achieved by controlling the structure and composition of each part of the system. The present work can provide theoretical foundations and ideas to develop new copper-based heterogeneous catalysts for methanol synthesis.