Activation of methane on iron, nickel, and platinum surfaces. A molecular orbital study
Journal Article
·
· J. Phys. Chem.; (United States)
Surface metal atom insertion into methane CH bonds (oxidative addition) has been studied for Fe(100), rough Fe(100), Fe(110), Ni(100), Ni(111), and Pt(111) surfaces by using ASED molecular orbital theory and cluster models. All transition states have in common CH stretches of 0.4-0.5 A and three-centered metal-carbon, metal-hydrogen, and carbon-hydrogen bonding derived from two methane sigma orbitals, the empty sigma*, and metal s + d band orbitals. For iron the predicted order of activity is rough Fe(100) > Fe(100) > Fe(110) and for nickel the order is Ni(100) > Ni(111). The higher barriers for the more closely packed surfaces are found to be related to the stronger metal bonds in these surfaces. The calculated activation energies on Ni(100) and Ni(111) are close to recent experimental determinations, and a low value obtained for Pt(111) suggests more experiments are needed.
- Research Organization:
- Case Western Reserve Univ., Cleveland, OH (USA)
- OSTI ID:
- 5388037
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 92:3; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
Similar Records
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Technical Report
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Tue Sep 01 00:00:00 EDT 1987
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Activation of methane on iron, nickel, and platinum surfaces: a molecular orbital study
Conference
·
Thu Dec 31 23:00:00 EST 1987
· Prepr. Pap., Am. Chem. Soc., Div. Fuel Chem.; (United States)
·
OSTI ID:5963834
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Mon Dec 31 23:00:00 EST 1990
· Journal of Catalysis; (USA)
·
OSTI ID:5517187
Related Subjects
090100 -- Hydrocarbon Fuels-- (-1989)
10 SYNTHETIC FUELS
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ACTIVATION ENERGY
ALKANES
CATALYSIS
CATALYSTS
CATALYTIC EFFECTS
CHEMICAL REACTIONS
DATA
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
HYDROCARBONS
INFORMATION
IRON
MATHEMATICAL MODELS
METALS
METHANE
MILLER INDICES
MOLECULAR MODELS
MOLECULAR ORBITAL METHOD
NICKEL
NUMERICAL DATA
ORGANIC COMPOUNDS
PLATINUM
PLATINUM METALS
POTENTIALS
THEORETICAL DATA
TRANSITION ELEMENTS
10 SYNTHETIC FUELS
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ACTIVATION ENERGY
ALKANES
CATALYSIS
CATALYSTS
CATALYTIC EFFECTS
CHEMICAL REACTIONS
DATA
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
HYDROCARBONS
INFORMATION
IRON
MATHEMATICAL MODELS
METALS
METHANE
MILLER INDICES
MOLECULAR MODELS
MOLECULAR ORBITAL METHOD
NICKEL
NUMERICAL DATA
ORGANIC COMPOUNDS
PLATINUM
PLATINUM METALS
POTENTIALS
THEORETICAL DATA
TRANSITION ELEMENTS