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

▶ The C-down configuration is stable for the CO adsorption. ▶ The N-down configuration is more stable than the H-down one for NH3 adsorption. ▶ The mode with an angle of about 120° between the O2 and surface is stable.