Adsorption of CO, NH3 and O2 on Fe site of La0.875Sr0.125FeO3 (0 1 0) surface by density function theory calculation

The adsorption of CO, NH3 and O2 gas molecules on Fe site of La0.875Sr0.125FeO3 (0 1 0) surface has been investigated based on the density functional theory (DFT) with the spin polarized generalized gradient approximation (GGA). The optimal adsorption orientations as well as the adsorption energies for these molecules adsorption on Fe site of La0.875Sr0.125FeO3 (0 1 0) surface are derived. Results show that adsorption configurations with C-down for CO, N-down for NH3 are stable. For the O2 molecule adsorption, the mode with an angle about 120° between the oxygen molecule and La0.875Sr0.125FeO3 (0 1 0) surface is stable.