Detailed reaction mechanisms for oxygen-reduction and CO_2-reduction reactions at electrode surfaces

We will report here first principles predictions (d. functional theory with periodic boundary conditions) of the structures, mechanisms, and acivation barriers for the redn. of O2 to H2O and the redn. of CO to orgs. on electrode surfaces. These calcns. include full explicit solvent, pH, and, electrode potentials and use metadynamics to obtain free energy barreires.