QUANTUM　CHEMICAL　STUDY　ON　THE　MECHANISM　OF　PRODUCING　OXYGENATES　IN　FISCHER－TROPSCH　SYNTHESIS　ON　M／SiO＿2　（M＝Ni，　Ru，　Rh，　Pd）　CATALYSTS

作     者：Zheng Ping HAO Tian Wei ZHU Li Dun AN (Lanzhou Institute of Chemical Physics. Chinese Academy of Sciences, Lanzhou 730000) 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：1994年第5卷第6期

页      面：511-514页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

主　　题：Pd CATALYSTS Ru SiO Rh Ni 

摘      要：EHMO calculations and orbital analysis of fragments were performed for the Synthetic reactions of oxygenates in Fischer-Tropsch synthesis using a butterfly model for four different metals (Nim Ru, Rh, Pd)supported on SiO2 as catalysts. Four processest CO dissociation, coupling of CO and H to produce *** of CO to M-CH3; insertion of CH2 to M-CH3 have been calculated. We compared the degree of CO bond activation and the banters of the foregoing processes for these four catalysts, it can be shown that Ni/SiO2 is a methanation catalyst, Ru/SiO2 and Rh/SiO2 can produce C2-oxygenated compound (acetaldehyde), especially Rh/SiO2 is a good catalyst for producing it, and Pd/SiO2 is a methanol Synthesis catalyst.