A comparative DFT study of the catalytic activity of MnO2 (2Â 1Â 1) and (2-2-1) surfaces for an oxygen reduction reaction

► β-MnO2 with index (2 1 1) and (2-2-1) surfaces were studied using DFT. ► The activity of β-MnO2 (2 1 1) and (2-2-1) for ORR were evaluated in terms of DFT. ► The electron transfer from MnO2 (2-2-1) surface to O2 is easier than from MnO2. ► Desorption of ORR intermediates on MnO2 (2-2-1) is also easier than MnO2 (2 1 1).