Intermediates of CO oxidation on iron oxides: An experimental and theoretical study
- National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, Osaka 563-8577 (Japan)
Reactions of laser-ablated iron oxides with CO in excess argon are investigated by infrared adsorption spectroscopy and density functional theoretical calculations. The carbonyl iron oxides OFe(CO){sub n} (n= 1-3) and O{sub 2}Fe(CO){sub m} (m= 1, 2) are generated during sample deposition or annealing, whereas CO{sub 2} is greatly produced at the expense of these carbonyl iron oxides upon UV irradiation, showing the formation of intermediate carbonyl iron oxides in the oxidation of carbon monoxide to carbon dioxide. These intermediate carbonyl iron oxides are characterized on the basis of isotopic substitution, stepwise annealing, change of CO concentration and laser energy, and comparison with theoretical calculations. The overall agreement between the experimental and calculated vibrational frequencies, relative absorption intensities, and isotopic shifts supports the identification of these complexes from the matrix infrared spectra. The reaction pathways for the formation of the products are proposed based on the experimental and theoretical results presented.
- OSTI ID:
- 21559980
- Journal Information:
- Journal of Chemical Physics, Vol. 134, Issue 3; Other Information: DOI: 10.1063/1.3523648; (c) 2011 American Institute of Physics; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
ABSORPTION
ADSORPTION
ANNEALING
CARBON DIOXIDE
CARBON MONOXIDE
CARBONYLS
COMPARATIVE EVALUATIONS
COMPLEXES
DENSITY FUNCTIONAL METHOD
DEPOSITION
INFRARED SPECTRA
IRON OXIDES
IRRADIATION
ISOTOPIC EXCHANGE
LASERS
OXIDATION
REACTION KINETICS
SPECTRAL SHIFT
ULTRAVIOLET RADIATION
VIBRATIONAL STATES
CALCULATION METHODS
CARBON COMPOUNDS
CARBON OXIDES
CHALCOGENIDES
CHEMICAL REACTIONS
ELECTROMAGNETIC RADIATION
ENERGY LEVELS
EVALUATION
EXCITED STATES
HEAT TREATMENTS
IRON COMPOUNDS
KINETICS
OXIDES
OXYGEN COMPOUNDS
RADIATIONS
SORPTION
SPECTRA
TRANSITION ELEMENT COMPOUNDS
VARIATIONAL METHODS