First-principles study of O2 adsorption on the LaFeO3 (0 1 0) surface

The adsorption of O2 on LaFeO3 (0 1 0) surface is studied with first-principles calculation based on density functional theory. Calculations for LaFeO3 (0 1 0) surface show that the surface states are near Fermi energy level and mainly caused by Fe 3d orbital. Calculations for O2 adsorption predict that Fe ion site is most favorable for molecular oxygen adsorption, and the side-on adsorption mode is more stable than end-on one, while the end-on adsorption molecular oxygen is easily excited than side-on one. The bonding mechanism of O2 adsorption on the Fe ions is also studied.