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 – High-performance Computing Unit (CECC-HCU)

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.

Read this research article: https://www.sciencedirect.com/science/article/abs/pii/S0925838822033205