Screening the bulk properties and reducibility of Fe-doped Mn2O3 from first principles calculations

Abstract Manganese oxides, particularly Mn 2 O 3 , have demonstrated great potential for oxygen carrier materials in chemical looping applications. The application of these materials in the industrial scale is hindered by thermodynamic restrictions related to the reoxidation process. This disadvantage can be overcome by doping the oxide with a guest cation. Iron is one of the most promising dopants, but the atomic-level understanding of its effects on the properties of α-Mn 2 O 3 is incomplete. Herein, we report a systematic GGA+U study of the bulk properties and reducibility of Fe x Mn 2-x O 3 (0 ≤ x ≤ 2) as a function of Fe dopant concentration. In particular, we focus on a representative…