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

The adsorption of O2 on the clean and Mg doped LaFeO3 (0 1 0) surface has been investigated using the density functional theory (DFT) method. Calculation results show that Mg-doping can change the electronic properties of LaFeO3 (0 1 0) surface by decreasing the band gap. When Mg ions were not on the first layer of the surface, with increasing Mg content the adsorption of O2 was enhanced. When Mg ions were on the first layer, the adsorption of O2 was weakened with the increase of Mg content. The analysis results of the DOS indicated that the Mg ion and adsorbed O2 had no strong hybridization, and the bonding mechanism was originated from the strong hybridization between the O p and Fe d orbital. Referring to all the calculation results, it was found that except for the increase of stability of oxygen adsorption, the Mg doping could not improve the sensitivity to O2.