Interaction of O2 and N2 molecules with Au deposited on regular and defective CaO (001) surfaces: Density functional calculations

摘要: Abstract The adsorption of O2 and N2 on gold atoms deposited at regular O2 −site neutral oxygen vacancy (Fs site) that is the most reactive sites CaO (001) surface, has been studied by means density functional theory calculations embedded cluster model. Two different orientations, perpendicular parallel, for molecules approaching surface have considered. Fundamental aspects such as energy, natural bond orbital, charge transfer, band gaps, spin densities, densities states, total charge-density contours, pairwise non-pairwise additivity are elucidated to analyze properties N2. It observed stronger Au atom supported Fs site than anionic site. Therefore, presence particle strongly stabilizes O2. molecular bonding mechanism these complexes involves transfer molecule with a concomitant activation O superoxo-like state. On contrary, (O2 −) (Fs) does not exhibit any tendency bind between significant in systems. binding precursor mostly dominated metal E i − 2 additive contributions, role restricted supporting metal.