title: Ab initio study of the electrochemical H2SO4/Pt(111) interface.
abstract: The co-adsorption of H(3)O(+) and/or H(2)O on SO(4)(2-)/Pt(111) has been studied on the basis of DFT calculations. Several combinations of co-adsorbates have been considered in order to determine the most stable configuration. We find an adlayer of H(3)O(+) coadsorbed with SO(4)(2-)/Pt(111) having either none or one additional H(2)O molecule. When including the effects of an external electrode potential the nature of the adlayer is modified. This is also reflected in the behavior of the electrostatic potential normal to the surface, which should be directly comparable to future distance tunneling spectroscopy measurements.
authors.affiliation: Institute of Electrochemistry, Ulm University, Albert-Einstein-Allee 47, 89069 Ulm, Germany.
authors.forename: Aleix
authors.initials: A
authors.lastname: Comas-Vives
authors.forename: Jochen
authors.initials: J
authors.lastname: Bandlow
authors.forename: Timo
authors.initials: T
authors.lastname: Jacob
mesh_terms: D000327:Adsorption; D055664:Electrochemical Techniques; D004566:Electrodes; D010984:Platinum / Q000737:chemistry*; D055672:Static Electricity; D013464:Sulfuric Acids / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D013464:Sulfuric Acids; D014867:Water; D010984:Platinum; C033158:sulfuric acid