title: Ab initio study of water interaction with a Cu surface.
abstract: We have performed a first principles investigation of water interaction with a Cu surface. The calculated surface energy of a Cu(100) slab is in reasonable agreement with experimental data. The energy of water dissociation is in agreement with experiment. The results of the ab initio calculations are compared to experimental data on hydrogen partial pressure. It is concluded that Cu(OH)(ads) is formed due to a reaction between Cu and anoxic water. The energy of the Cu(100) slab with OH and H adsorbed is lower than the energy of the same slab with an adsorbed water molecule.
authors.affiliation: Condensed Matter Theory, Department of Theoretical Physics, AlbaNova University Center, Royal Institute of Technology (KTH), SE-106 91 Stockholm, Sweden.
authors.forename: A B
authors.initials: AB
authors.lastname: Belonoshko
authors.forename: A
authors.initials: A
authors.lastname: Rosengren
mesh_terms: D000327:Adsorption; D003300:Copper / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D010316:Particle Size; D011312:Pressure; D011789:Quantum Theory; D013499:Surface Properties; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D003300:Copper; D006859:Hydrogen