Electrochemical water treatment is becoming an increasingly popular method for removing contaminants from both potable water and wastewater.  Common applications include electrochemical generation of mixed oxidants for disinfection, reductive destruction of chlorinated organic solvents, electrodeposition of metals, and oxidation of recalcitrant organic compounds.  This presentation will demonstrate some techniques that can be used for elucidating reaction mechanisms on electrode surfaces.  Density functional theory simulations will show how electrode potential affects rates of uncatalyzed and catalyzed reactions, and how the potential affects the chemical composition of the electrode surface.  Molecular mechanics simulations will be used to show how potential affects adsorption of competitive species on the electrode surface.  Examples to be presented include reductive dechlorination of trichloroethylene, oxidation of perfluorooctylsulfonate, and mixed oxidant generation.

Molecular modeling of reactions in electrochemical water treatment

243rd National Meeting (2012)

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