title: Hydronium adsorption on OOH precovered Pt(111) surface: effects of electrode potential.
abstract: Using the Density Functional Theory-based total energy calculations, the hydronium adsorption on the OOH precovered Pt(111) surface is studied. The electrode potential is modeled by varying the electron affinity of the reduction center [OOH + H3O(H2O)]+. Two possible structures of this reduction center on the Pt surface are HOOH +2H2O and 2(OH)+2H2O. Evidently, the dissociation of HOOH into 2(OH) can be accomplished by changing the electrode potential to the higher value by 0.16 V. The activation energy for the dissociation is approximately 0.1 eV. The optimized structures are also obtained.
authors.affiliation: Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871, Japan.
authors.forename: Do Ngoc
authors.initials: DN
authors.lastname: Son
authors.forename: Bach Thanh
authors.initials: BT
authors.lastname: Cong
authors.forename: Hideaki
authors.initials: H
authors.lastname: Kasai
mesh_terms: D000327:Adsorption; D003198:Computer Simulation; D004553:Electric Conductivity; D004566:Electrodes; D004574:Electromagnetic Fields; D004867:Equipment Design; D019544:Equipment Failure Analysis; D008956:Models, Chemical; D009861:Onium Compounds / Q000737:chemistry*; D010984:Platinum / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D009861:Onium Compounds; D010984:Platinum; C027727:hydronium ion