Mayenite Electrides and Their Doped Forms for Oxygen Reduction Reaction in Solid Oxide Fuel Cells

The oxygen reduction reaction is an important reaction at the cathode in solid oxide fuel cells. Materials that exhibit high chemical and mechanical stability, high ionic and electronic conductivity, and are non‐toxic are of great interest as cathodes for the reduction of oxygen. Here, we use density functional theory simulations to examine the efficacy of 12CaO∙7Al2O3 and 12SrO∙7Al2O3 electrides and their doped forms for the conversion of O2 gas to form O2− in their nanocages via encapsulation. Calculations show that encapsulation is exoergic in the un‐doped electrides, and the formation of O2− is confirmed by the charge analysis. A stronger encapsulation is noted for C12A7 electride than the S12A7 electride. The C12A7 electride doped with B or Ga also exhibits exoergic encapsulation, but its encapsulation energy is slightly lower than that calculated for the un‐doped C12A7 electride. There is an enhancement in the encapsulation for the S12A7 electride doped with B compared to its un‐doped form. Doping of Ga in S12A7 electride exhibits only a very small change in the encapsulation with respect to its un‐doped form. The present results can be of interest in the design of cathode material for solid oxide fuel cells.