Role of carbon-oxygen complexes in the carbon-oxygen reaction mechanism

The purpose of this paper is to attempt to elucidate the nature of carbon-oxygen complexes existing on the carbon surface during its gasification in oxygen, and their role in the CO and CO{sub 2} formation. On the basis of analysis of the CO/CO{sub 2} ratio dependence on the amount of oxygen on the surface, and on the carbon graphitic structure, it was assumed that basal carbon-oxygen complexes could be present on the surface during reaction. In order to confirm this assumption, semiempirical molecular calculations were performed using a MOPAC 5.1 software with Unrestricted Hartree-Fock method and PM3 semiempirical potential. Results of calculations show that the bond energy of oxygen atom on the basal plane varies from 26 to 69 kcal/mole, depending on the amount of surrounding edge carbon-oxygen complexes. It was also concluded that there is a possibility of transition of oxygen atoms from the edge to the basal plane.