First-principles calculations of N2O adsorption and decomposition on GaN (0 0 0 1) surface

The adsorption and decomposition of N2O on GaN (0 0 0 1) surface has been explored employing density functional theory. Our calculations indicate the parallel adsorbed N2O prefers to be dissociated on the surface, and the dissociated O atom is combined at fcc site, the N–N piece is adsorbed on top site of the surface or desorbed from the surface. From the potential curve of the reaction process of N2O dissociation on the surface, an energy barrier of 0.11 eV is derived, which is smaller than that of many widely studied adsorbents for N2O decomposition.