DFT-GGA study of NO adsorption on the LaO (001) surface of LaFeO3

In order to demonstrate the adsorption of the nitrogen monoxide molecule (NO) on the LaO (001) surface of LaFeO3, we perform simulations based on density functional theory. The generalized gradient approximation (GGA) for the exchange-correlation energy functional indicates that the electronic state of the LaFeO3 bulk is an anti-ferromagnetic insulator with a local magnetic moment of 4.1 μB at each Fe atom. Using the ultrasoft pseudo-potential method with spin-polarized GGA, fully optimized internal parameters as well as charge and spin density are determined for the NO-adsorbed structure prepared in a slab model. The calculated adsorption energy of NO is around − 1.4 eV on the LaO (001) surface of LaFeO3. This value decreases down to − 4.46 eV at an oxygen vacancy site, where the nitrogen atom of NO is embedded in the 1st LaO layer forming a bond with Fe in the 2nd FeO layer.