Simulations of NO dissociative adsorption on an atomically thin Cu layer

To investigate chemical reactivity of Cu atomic-scale structures, we performed simulations based on the generalized gradient approximation in the density functional theory. An atomic layer of Cu forming a triangular lattice (TL) was found to give a stable structure. The nitrogen monoxide molecule (NO) was adsorbed on some atomic sites of TL or on an atomic step structure (ASS) of Cu. The molecular adsorption energy on TL was -0.83 eV. Our data suggested that dissociative adsorption of NO with a dissociation energy of -1.08 eV was possible with an energy barrier of order 1.4 eV. In this optimized structure, the nitrogen and oxygen atoms were embedded in the Cu layer. On the step, NO adsorbed at a bridge site and the formation energy of Cu-(NO)-Cu local bond connections was estimated to be around -1.32 eV. Molecular dissociation of NO with a dissociation energy of -0.37 eV was also possible around ASS.