引用本文:
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.
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.
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.
QUANTUM CHEMICAL STUDY ON THE MECHANISM OF PRODUCING OXYGENATES IN FISCHER-TROPSCH SYNTHESIS ON M/SiO2 (M=Ni, Ru, Rh, Pd) CATALYSTS
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 (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.
English
QUANTUM CHEMICAL STUDY ON THE MECHANISM OF PRODUCING OXYGENATES IN FISCHER-TROPSCH SYNTHESIS ON M/SiO2 (M=Ni, Ru, Rh, Pd) CATALYSTS
Abstract:
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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