分子模拟在分子筛催化研究中的应用  

MOLECULAR SIMULATIONS IN CATALYSIS RESEARCH OVER ZEOLITES

作　　者：刘丹[1] 张晓彤[1] 桂建舟[1] 孙兆林[1] 

机构地区：[1]辽宁石油化工大学石油化工学院,辽宁抚顺113001

出　　处：《石油化工高等学校学报》2004年第3期9-12,26,共5页Journal of Petrochemical Universities

基　　金：国家自然科学基金项目 (2 0 3430 0 6 )

摘　　要：总结了分子力学、量子力学以及其组合方法在分子筛催化研究中的应用。简要介绍了不同的分子力学方法在分子筛吸附研究中的应用 ,并重点介绍了量子力学方法的相关软件及其应用。详细阐述了采用量子力学方法研究分子筛的酸度 ,探测催化剂表面微观结构 ,预测酸度、结构与催化活性的关系 ,分析探针分子在分子筛中的吸附结构 ,探讨催化反应的机理等分子筛催化各领域的工作。同时介绍了量子力学和分子力学的组合方法的应用 ,及其优点和在分子筛催化体系模拟中良好的应用前景。A brief review on the molecular simulation on catalysis over zeolites with Molecular Mechanics(MM), Quantum Mechanics(QM) and QM/MM methods was presented. The application of different MM methods on the adsorption in zeolites was introduced briefly. Emphasis was placed on the applications and related software information of QM to explore the structures of surface active sites, to predict relationships between structures, acidity and reactivity, to analyze the adsorptive structures of probe molecules in zeolites and to elucidate the mechanisms of the catalytic reaction. The application, advantages and great potential of combined QM/MM method on modeling complex catalytic systems of zeolites were also stated.

关 键 词：分子模拟 催化 分子筛 

分 类 号：O641.121[理学—物理化学]