title: A theoretical study of a ZnO graphene analogue: adsorption on Ag(111) and hydrogen transport.
abstract: A single sheet of zinc oxide (ZnO) based on the same flat two-dimensional (2D) hexagonal topology as graphene, but with alternating neighbouring Zn and O atoms in place of carbon atoms, is studied theoretically. Following experimental studies, the adsorption of 2D-ZnO with the Ag(111) surface is investigated using density functional theory, with and without a semi-empirical correction for dispersive interactions, and with classical interatomic potentials. The interaction of H atoms with the hexagonal Zn(3)O(3) rings of 2D-ZnO is given special attention where multi-centre bond formation is observed to significantly assist the transport of H atoms through the 2D-ZnO sheet.
authors.affiliation: Department de Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona (UB), C/Martí i Franquès 1, E-08028 Barcelona, Spain.
authors.forename: Ilker
authors.initials: I
authors.lastname: Demiroglu
authors.forename: Daniele
authors.initials: D
authors.lastname: Stradi
authors.forename: Francesc
authors.initials: F
authors.lastname: Illas
authors.forename: Stefan T
authors.initials: ST
authors.lastname: Bromley
mesh_terms: D000327:Adsorption; D006108:Graphite / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D008956:Models, Chemical; D008962:Models, Theoretical; D011789:Quantum Theory; D012834:Silver / Q000737:chemistry*; D013499:Surface Properties; D015034:Zinc Oxide / Q000737:chemistry*
chemical_list: D012834:Silver; D006108:Graphite; D006859:Hydrogen; D015034:Zinc Oxide