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Kinetics Of Elementary Reactions In Graphene Oxidation And Kinetics Of Oh* In Hydrogen Flames, Siamak Mahmoudi

Theses and Dissertations--Mechanical Engineering

Due to diverse applications of graphene, a kinetic mechanism describing rates of elementary reactions is extremely useful. To achieve that goal the elementary reactions need to be detected and their rates need to be determined. In this work the objectives are to use first-principle tools to find those reactions and analyze their paths in the context of graphene oxidation. Density functional theory (DFT) calculations provide the best approximation to the Schr\"{o}dinger equation, which is not feasible to solve analytically for large molecules like graphene. We have performed these calculations to find stable configurations (geometry optimization) and minimum energy paths between …