First principles modeling of Ag adsorption on the LaMnO₃ (001) surfaces

Doping of oxide surfaces with Ag atoms could improve their catalytic properties, e.g. for solid oxide fuel cell and oxygen permeation membrane applications. We present results of the ab initio calculations of Ag adsorption on the LaMnO₃ (LMO) (001) surfaces. The energetically most favorable adsorption sites for low coverage of Ag atoms and monolayer on both MnO₂- and LaO-terminations have been determined. The electron charge transfer between Ag and substrate and interatomic distances have been analyzed. The Ag atom migration along the MnO₂ surface is ~ 0.5 eV which could lead to a fast clustering of adsorbates at moderate temperatures whereas the adhesion energy of silver monolayer is relatively low which could indicate its mechanical instability.