Citation: Zheng Ping HAO, Tian Wei ZHU, Li Dun AN. QUANTUM CHEMICAL STUDY ON THE MECHANISM OF PRODUCING OXYGENATES IN FISCHER-TROPSCH SYNTHESIS ON M/SiO₂ (M=Ni, Ru, Rh, Pd) CATALYSTS[J]. Chinese Chemical Letters, ;1994, 5(6): 511-514. shu

QUANTUM CHEMICAL STUDY ON THE MECHANISM OF PRODUCING OXYGENATES IN FISCHER-TROPSCH SYNTHESIS ON M/SiO₂ (M=Ni, Ru, Rh, Pd) CATALYSTS

Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000

Received Date: 22 March 1994

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 (Ni,Ru,Rh,Pd) supported on SiO₂ as catalysts.Four processes:CO dissociation;coupling of CO and H to produce CHO;insertion of CO to M-CH₃;insertion of CH₂ to M-CH₃ have been calculated.We compared the degree of CO bond activation and the barriers 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.
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