- Author
- Sendt, K. | Haynes, B. S.
- Title
- Density Functional Study of the Chemisorption of O2 on the Armchair Surface of Graphite.
- Coporate
- Sydney Univ., NSW, Australia
- Book or Conf
- Combustion Institute, Symposium (International) on Combustion, 30th. Proceedings. Volume 30. Part 2. July 25-30, 2004, Combustion Institute, Pittsburgh, PA, Chicago, IL, Chen, J. H.; Colket, M. D.; Barlow, R. S.; Yetter, R. A., Editors, 2141-2149 p., 2005
- Keywords
- combustion | graphite | chemisorption | carbon | oxidation | oxygen | char | kinetics | migration
- Identifiers
- reaction between O2 and the armchair surface of a model graphite molecule; density functional calculations at the B3LYP/6-31G(d) level of theory; surface migration; desorption; density functional theory; choice of model char; choice of model chemistry; migration of oxygen along char edge; relative energies of species on the chemisorption pathway; relative energies of species on the desorption and rearrangement pathways; relative energies of species on the migration pathway; kinetic parameters for reactions