title: Catalytically active structure of Bi deposited on a Au(111) electrode for the hydrogen peroxide reduction reaction.
abstract: The surface structure of underpotentially deposited Bi has been determined on Au(111) in perchloric acid solution using surface X-ray diffraction (SXD), scanning tunneling microscopy (STM), and density functional theory (DFT) calculations. SXD analysis and STM images reveal that the catalytically active structure for the hydrogen peroxide reduction reaction (HPRR) is the (2 x 2)-Bi honeycomb structure with theta(Bi) = 0.50. The stability is supported by DFT calculations. The hydrated perchlorate anion is located in the center of the honeycomb structure without hydrogen peroxide. DFT calculations predict that the Bi honeycomb structure promotes the dissociation of the O-O bond of hydrogen peroxide. Hydrogen peroxide expels the hydrated perchlorate anion, and then HPRR takes place at the honeycomb center.
authors.affiliation: Department of Applied Chemistry and Biotechnology, Graduate School of Engineering, Chiba University, Yayoi-cho 1-33, Inage-ku, Chiba 263-8522, Japan. mnakamura@faculty.chiba-u.jp
authors.forename: Masashi
authors.initials: M
authors.lastname: Nakamura
authors.forename: Narumasa
authors.initials: N
authors.lastname: Sato
authors.forename: Nagahiro
authors.initials: N
authors.lastname: Hoshi
authors.forename: Osami
authors.initials: O
authors.lastname: Sakata
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D002384:Catalysis; D004566:Electrodes; D006046:Gold / Q000737:chemistry*; D006861:Hydrogen Peroxide / Q000737:chemistry*; D016252:Microscopy, Scanning Tunneling; D008962:Models, Theoretical; D010084:Oxidation-Reduction; D014961:X-Ray Diffraction
chemical_list: D001896:Boron Compounds; D006046:Gold; D006861:Hydrogen Peroxide