Authors: C. Iuga, A. Vivier-Bunge
Affilation: Universidad Autonoma Metropolitana, Mexico
Pages: 92 - 95
Keywords: carbon based nanomaterials, graphene, atmospheric chemistry, OH radical, quantum chemistry, computational kinetics
The functionalization of carbon based nanomaterials could have applications in atmospheric chemistry and contaminants removal. In this work, a quantum chemistry and computational kinetics study has been performed on the OH radical addition to ethylene previously adsorbed on a model surface of graphene. Two models have been used, a coronene molecule and a Si doped coronene. The ethylene molecule approaches the surface in a plane that is parallel and in the middle of the central ring. The OH reaction mechanism is complex. In the first step the OH radical hydrogen atom interacts with the ethylene double bond and forms a pre-reactive Van der Waals intermediate. The transition state involves the breaking of the ethylene double bond and the simultaneous formation of two sigma bonds. One carbon atom attaches to the OH radical, while the other one attaches to coronene. A very stable radical product is obtained. Rate constants are calculated and compared with the ethylene + OH gas phase reaction, for which experimental data are available. To the best of our knowledge, this is the first theoretical study of a reaction between a free radical and a molecule adsorbed on a graphene-type nanostructure.