Nano Science and Technology Institute
Nanotech 2008 Vol. 3
Nanotech 2008 Vol. 3
Nanotechnology 2008: Microsystems, Photonics, Sensors, Fluidics, Modeling, and Simulation - Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, Volume 3
Chapter 1: Photonics & Nanowires

OH Radical Oxidation of Ethylene Adsorbed on Graphene: A Quantum Chemistry Study

Authors:C. Iuga, A. Vivier-Bunge
Affilation:Universidad Autonoma Metropolitana, MX
Pages:92 - 95
Keywords:carbon based nanomaterials, graphene, atmospheric chemistry, OH radical, quantum chemistry, computational kinetics
Abstract: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.
OH Radical Oxidation of Ethylene Adsorbed on Graphene: A Quantum Chemistry StudyView PDF of paper
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