Study on adsorption of O2 on LaFe1−xMgxO3 (0 1 0) surface by density function theory calculation

► Mg-doping can change the electronic properties of LaFeO3 (0 1 0) surface by decreasing the band gap. ► The position and content of Mg-doping can both affect the ability to adsorb O2. ► The strong hybridization between O2 p and Fe d orbital is the origin of binding mechanism.