分子模拟在过渡金属催化剂领域的应用.pdfVIP

Hans Journal of Chemical Engineering and Technology 化学工程与技术, 2017, 7(3), 133-139 Published Online May 2017 in Hans. /journal/hjcet /10.12677/hjcet.2017.73020 Application of Molecular Simulation in Transition Metal Catalyst * Qi Gao, Zhiguo Yan , Sai Tang, Zilin Song Key Laboratory for Green Chemical Process of Ministry of Education, Wuhan Institute of Technology, Wuhan Hubei th th th Received: May 9 , 2017; accepted: May 24 , 2017; published: May 27 , 2017 Abstract 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. Keywords Molecular Simulation, Density Function Theory, Transition Metal Catalyst, Homogeneous Reaction, Heterogeneous Reaction 分子模拟在过渡金属催化剂领域的应用 * 高 琪，闫志国 ，汤 赛，宋子林 武汉工程大学，绿色化工过程省部共建教育部重点实验室，湖北 武汉 收稿日期：2017年5月9 日；录用日期：2017年5月24 日；发布日期：2017年5月27 日 摘 要 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 *通讯作者。 文章引用: 高琪, 闫志国, 汤赛, 宋子林. 分子模拟在过渡金属催化剂领域的应用[J]. 化学工程与技术, 2017, 7(3): 133-139. /10.12677/hjcet.2017.73020 高琪 等 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