密度泛函理论在催化领域的应用

密度泛函理论作为一种高效的理论研究方法,大大缩短了催化剂的研制周期,降低了开发成本,在石油化工的催化领域得到广泛应用。简要介绍了密度泛函理论的基础,通过介绍反应物在催化剂表面的吸附、催化剂分子结构的设计、催化反应机理和修饰剂的筛选及修饰机理等方面的研究,综述了密度泛函理论在催化裂化、催化异构化、催化加氢与脱氢、催化脱硫和催化氧化等领域的应用,并讨论了密度泛函理论在石化工业催化领域应用中存在的问题和发展方向。

Applications of Density Functional Theory in Catalysis

Density functional theory(DFT) as a vigorous theoretical research method has greatly shortened development duration of catalysts and reduced development cost.Therefore it is widely used in the field of petrochemical catalysis.Theoretical basis of DFT is briefly introduced.By studying the adsorption of reactants on catalysts,catalysts design,catalytic reaction mechanism,screening of modifiers and modification mechanism,the applications of DFT to petrochemical industry of catalytic cracking,catalytic isomerization,catalytic hydrogenation,catalytic desulfuriation and catalytic oxidation were reviewed.The development direction and problems of DFT in the field of catalysis of petrochemical industry were also discussed.