Quantum chemical study of oxygen adsorption on graphite: II. Molecular orbital study of dissociation of molecular oxygen on graphite

The potential energy curves of dissociation of molecular oxygen chemisorbed in four important sites of a graphitic cycle have been investigated by the CNDO/2 method. It is shown that the calculated potential energy curve exhibits in all examined cases an energy barrier. Similarly, dissociation of an oxygen molecule chemisorbed on a surface of graphite interacting with another chemisorbed oxygen atom or molecule has been examined. On the ground of these data the probability of formation of atomic oxygen in dependence on the surface coverage is being discussed.