We will report here first principles predictions (density functional theory with periodic boundary conditions) of the structures, mechanisms, and acivation barriers for the reduction of O2 to H2O and the reduction of CO to organics on electrode surfaces. These calculations include full explicit solvent, pH, and, electrode potentials and use metadynamics to obtain free energy barreires.<br/>This work related to CO2 reduction was supported by Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award No. DE-SC0004993.<br/>The work related to the O2 reduction reaction was supported by the NSF (1512759, Program manager Robert McCabe)

Detailed reaction mechanisms for oxygen-reduction and CO2-reduction reactions at electrode surfaces

251st National Meeting (2016)

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