ADSORPTION AND DECOMPOSITION OF NITROGEN OXIDES ON Al(111) SURFACE: A DENSITY FUNCTIONAL THEORY STUDY

Abstract

The interaction and adsorption of NO[Formula: see text] gas molecules on the Al(111) surface were investigated by the density functional theory (DFT) method. The adsorption structures, energies, charge transfer, and density of states (DOS) of the adsorbed NO, NO2 on the Al(111) were studied. The O, O[Formula: see text]-bridge NO[Formula: see text] and the N, O-hcp NO* configurations are the most stable configurations of all the adsorption structures. The Bader charge analysis indicates that both NO2 and NO adsorption are accompanied by a back-donation from the top layer Al atoms to the adsorbates. The DOS of the adsorption structures shows that the [Formula: see text] orbitals (NO[Formula: see text] and the [Formula: see text] orbitals (NO) are available for accepting electron density. All these suggest that a strong interaction exists between the Al surface and the NO[Formula: see text]. Furthermore, NO2 decomposes into NO and O with the further dissociating into N and O on Al(111), which is thermodynamic favorable and kinetics feasible.