Analysis of CO hydrogenation pathways using the bond-order-conservation method

Journal Article · Sat Oct 01 00:00:00 EDT 1988 · Journal of Catalysis; (USA)

DOI:https://doi.org/10.1016/0021-9517(88)90263-1· OSTI ID:6567195

Shustorovich, E ^[1]; Bell, A T ^[2]

---

1. Eastman Kodak Co., Rochester, NY (USA)
2. Univ. of California, Berkeley (USA)

The bond-order-conservation (BOC) method has been used to identify the energetics associated with the hydrogenation of CO over (111) surfaces of Ni, Pd, and Pt. In the formation of CH{sub 4}, the C-O bond of CO is cleaved. BOC calculations for Ni indicate that cleavage of the C-O bond occurs primarily by direct dissociation of molecularly adsorbed CO. The activation energy for direct dissociation of CO on Pd and Pt is significantly greater than that for hydrogen assisted dissociation, and hence the latter process is more significant. The BOC calculations indicate that for these metals the species from which C-O bond cleavage occurs is CH{sub 3}O{sub 5}. Because the activation barriers for CH{sub 3}O{sub 5} dissociation and hydrogenation to form CH{sub 3}OH are close for Pd and Pt, these metals are effective catalysts for both CH{sub 4} and CH{sub 3}OH synthesis. By contrast, the BOC method predicts that CH{sub 4} should be the principal product formed over Ni. 36 refs.

• DOE Contract Number: AC03-76SF00098
• OSTI ID: 6567195
• Journal Information: Journal of Catalysis; (USA), Journal Name: Journal of Catalysis; (USA) Vol. 113:2; ISSN 0021-9517; ISSN JCTLA
• Country of Publication: United States
• Language: English

Related Subjects

01 COAL, LIGNITE, AND PEAT
010408* -- Coal
Lignite
& Peat-- C1 Processes-- (1987-)
ACTIVATION ENERGY
ALCOHOLS
ALKANES
CALCULATION METHODS
CARBON
CARBON COMPOUNDS
CARBON MONOXIDE
CARBON OXIDES
CATALYTIC EFFECTS
CHALCOGENIDES
CHEMICAL BONDS
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
CLEAVAGE
COMPARATIVE EVALUATIONS
CRYSTAL STRUCTURE
DISSOCIATION
ELEMENTS
ENERGY
HYDROCARBONS
HYDROGENATION
HYDROXY COMPOUNDS
KINETICS
METALS
METHANATION
METHANE
METHANOL
MICROSTRUCTURE
NICKEL
NONMETALS
ORGANIC COMPOUNDS
OXIDES
OXYGEN
OXYGEN COMPOUNDS
PALLADIUM
PLATINUM
PLATINUM METALS
REACTION KINETICS
SYNTHESIS
TRANSITION ELEMENTS