title: Mechanism for NO2 charging on metal supported MgO.
abstract: NO2 adsorbed on MgO(100) supported by Ag or Pt is explored by density functional theory calculations. NO2 is weakly adsorbed on MgO(100), with a bond involving minor oxide to adsorbate charge transfer. However, if MgO is supported, then the adsorption energy is considerably enhanced and NO2 is adsorbed as a nitrite (N). Analysis reveals that the NO2 excess charge originates from the oxide side of the oxide/metal interface and that the electron abstraction increases the oxide/metal adhesion. The proposed mechanism is general and should apply for oxidizing surface species.
authors.affiliation: Competence Centre for Catalysis and Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg, Sweden. ghj@fy.chalmers.se
authors.forename: Henrik
authors.initials: H
authors.lastname: Grönbeck