Mechanism for the Electro-oxidation of Carbon Monoxide on Platinum, Including Electrode Potential Dependence

B3LYP hybrid density functional calculations show that CO and OH bonded to react with a low activation energy (calculated 0.44 eV) to form bonded to a onefold site of An OH bonded to the adjacent onefold site attracts the acid group by hydrogen bonding and a low activation energy (calculated 0.23 eV) separates this complex from The similarity of the bond strengths between and CO, OH, and to measured chemisorption bond strengths from the literature makes these results worth considering as a model for the electro-oxidation of CO(ads) by OH(ads) on platinum anodes. Calculations of activation energies for the oxidative deprotonation of indicate that high activation energies are to be expected for the reaction