用EHMO法对氧化铁系催化剂(取反尖晶石型Fe_3O_4作为活性相组成)上乙苯脱氢反应的可能吸附物种及中间态进行了计算。从计算所得的净电荷、重叠集居数以及能量的变化说明:乙苯的苯环先与Fe~(2+(3+))络合吸附,在邻近的O~(2-)的作用下脱去α-H,形成类似σ-烯丙基型的中间态,再脱去β-H。在该反应中乙苯以催化脱氢为主,氧化脱氢为辅。 EHMO method was used to calculate the possible species and intermediate states of dehydrogenation of ethylbenzene on iron oxide catalyst (de spinel-type Fe 3 O 4 as active phase). From the calculated net charge, overlap population and energy change, it indicates that the benzene ring of ethylbenzene is firstly complexed with Fe 2+ (3+), and under the action of adjacent O 2- Remove α-H, forming a sigma-like alginate-like intermediate, and then remove β-H. In the reaction of ethylbenzene to catalytic dehydrogenation, oxidative dehydrogenation, supplemented.