Orientation of N2O molecule on Pd(1 1 0) surface

The experimentally proposed models for bidirectional N2 desorption in the thermal decomposition of N2O over Pd(1 1 0) were examined by calculating the adsorption energy and structure of adsorbed N2O using density functional theory with the generalised gradient approximation. Two stable on-top adsorption forms were found, i.e. N2O either adsorbs in a tilted form with the terminal N atom attached to the surface, or lies horizontally on the surface. In the last form applicable to inclined desorption, adsorbed N2O is bent with its O atom pointing to the surface.