Research highlight: First-principles calculation on effects of oxygen vacancy on α-MnO2 and β-MnO2 during oxygen reduction reaction for rechargeable metal-air batteries

This work investigated effects of oxygen vacancy on alpha- and beta-MnO2 (211) and (110) using density functional theory (DFT) and computational hydrogen electrode (CHE) model for oxygen reduction reaction (ORR). The highlighted results are that

  • OV induced electron accumulation around Mn active sites.
  • The structural change by OV affected to Mn–Mn and Mn–O distances.
  • OV can adjust the presence of Mn(IV) and Mn(III).
  • 12.50 % OV α-(211) and 66.66 % OV β-(110) show the good ORR activity.

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