title: On the catalysis of the hydrogen oxidation.
abstract: A recently developed model for electrocatalysis is combined with results of quantum chemical calculations to investigate the effect of the electrode's electronic structure on the rate of the hydrogen oxidation reaction. Model calculations have been performed for three metals with widely differing properties: Cd(0001), Au(111) and Pt(111). In line with experimental findings, the energy of activation decreases in this order. These results are explained in terms of the interaction of the bonding orbital of the hydrogen molecule with the d band of the electrode as it passes the Fermi level.
authors.affiliation: Faculdad de Matemática, Astronomía y Física, Universidad Nacional de Cordoba, Cordoba, Argentina.
authors.forename: E
authors.initials: E
authors.lastname: Santos
authors.forename: Kay
authors.initials: K
authors.lastname: Pötting
authors.forename: W
authors.initials: W
authors.lastname: Schmickler
mesh_terms: D002384:Catalysis; D003198:Computer Simulation; D004563:Electrochemistry / Q000379:methods*; D004566:Electrodes; D004579:Electron Transport; D006859:Hydrogen / Q000737:chemistry*; D008670:Metals / Q000737:chemistry*; D008956:Models, Chemical; D010084:Oxidation-Reduction; D010100:Oxygen / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D008670:Metals; D006859:Hydrogen; D010100:Oxygen