Research highlight: The role of metal-doping on the enhanced electrocatalytic properties of α-MnO2 during oxygen reduction reaction – High-performance Computing Unit (CECC-HCU)

This work revealed the role of metal-doping on alpha-MnO2 (211) using density functional theory (DFT) and computational hydrogen electrode (CHE) model for oxygen reduction reaction (ORR). The highlighted results are that

The electrocatalytic properties of Co-, Ni-, and Pd-doped MnO₂ were studied.
DFT and CHE were employed to calculate electronic properties and ORR.
ORR activity was translated through modified volcano plot.
Enhanced α-MnO₂ activity is achieved by Co and Pd doping at interstitial sites.

Read this research article: https://www.sciencedirect.com/science/article/pii/S2352152X23034047