A Quantum Chemistry Study of the OH Radical Reaction with Ethylene adsorbed on doped Coronene
نویسنده
چکیده
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. 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.
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تاریخ انتشار 2008