摘要
对近年来应用在非均相催化领域的分子模拟方法和成果进行了综述。简要介绍了量子力学方法、分子力学方法及其组合方法等几种典型的分子模拟方法。分子模拟方法作为辅助实验研究的一种有效的工具可大大加速催化剂的研发和节省实验开支,详细介绍了分子模拟技术在催化剂的负载机理、反应物在催化剂中的吸附和扩散性质、解析和设计催化剂的结构和催化反应机理等方面的研究进展,并讨论了分子模拟方法在非均相催化领域应用所面临的问题和发展方向。
Methods of molecular simulation and its applications in heterogeneous catalysis in recent years were reviewed. Typical methods of molecular simulation including quantum mechanics, molecular mechanics and combination method of the two were introduced briefly. Molecular simulation technique as a vigorous supplement to experimental studies has greatly accelerated research in catalysis and saved expenditure of experiments. Developments of molecular simulation in studying mechanism of catalysis with supports ; in studying adsorption and diffusion properties of reactants in catalysis ; in analyzing and designing structure of catalysts; and in studying reaction mechanism of catalytic process were introduced in detail. The development direction and difficulties of molecular simulation technique in heterogeneous catalysis were also discussed.
出处
《石油化工》
EI
CAS
CSCD
北大核心
2008年第5期522-527,共6页
Petrochemical Technology
基金
湖北省自然科学基金项目(2006ABA281)
武汉市科技晨光计划项目(200750731258)
湖北省教育厅中青年项目(Q200715005)
关键词
分子模拟
负载机理
催化剂设计
催化反应机理
量子力学方法
分子力学方法
molecular simulation
supporting mechanism
catalyst design
catalytic reaction mechanism
quantum mechanics
molecular mechanics
