标题: Co3O4(112)晶面催化苯乙烯选择性氧化反应的理论研究The Theoretical Study of Selective Oxidation of Styrene on Co3O4(112) Surface
作者: 郭海川, 杨作银, 李亚平
关键字: Co3O4(112)晶面, 苯乙烯, TBHP, 催化, 密度泛函理论Co3O4(112) Surface; Styrene; TBHP; Catalysis Reaction Mechanism; Density Functional Theory
期刊名称: 《Hans Journal of Chemical Engineering and Technology》, Vol.3 No.5, 2013-09-20
摘要: 本文使用量子力学密度泛函方法对Co3O4(112)晶面催化苯乙烯与TBHP的反应进行了理论计算，探索了苯乙烯分子在Co3O4与晶面上O2f位O原子相互作用生成环氧产物并脱附的过程，以及TBHP分子与晶面反应，用自身的一个O原子填补O2f空位，生成叔丁醇最终脱附的过程。 In this work, quantum mechanical method of density functional theory is introduced to study the reaction of styrene and TBHP on the Co3O4(112) surface. First, styrene reacts with an oxygen atom on the Co3O4 surface and de- sorbs with leaving an oxygen vacancy. Second, TBHP adsorbs on the crystal surface and fills the vacancy with one oxy- gen atom in itself.