分子模拟在过渡金属催化剂领域的应用

Application of Molecular Simulation in Transition Metal Catalyst

分子模拟是近年来发展起来的一门新兴的计算化学技术,它在辅助物质设计和分子结构理解方面取得的显著成绩,使得它在其他领域中有着越来越广泛的应用。本文简单介绍了密度泛函理论,综述了使用过渡金属催化剂的几类反应及国内外对于使用DFT (密度泛函理论)方法研究过渡金属催化剂的工作,为使用分子模拟手段设计过渡金属催化剂提供思路及方法。

Molecular simulation is a newly developed technology in computational chemistry, it has made significant achievements in assisting materials design and helping understand molecular struc-ture, that make it more and more available in other fields. In this paper, density function theory was introduced, several reactions that catalyzed by transition metals and studies of transition metal catalyst using DFT (Density Function Theory) method were reviewed, solutions and me-thods using molecular simulation to design transition metal catalyst were provided.