Fig. 2: Proposed mechanism for activating lattice oxygen in HEAs.
a Views of the NiFeCoCrW0.2 oxide model with top amorphous layers for DFT calculations. b Difference between Ni–O 3d and 2p band center relative to the Fermi level in different models. c DOS analysis of different system models. The inset corresponds to the magnification in the range of −7 to −4 eV. d Bond order of Ni–O, Fe–O, and Co–O band of different models. e Proposed OER mechanism for NiFeCoCrW0.2 catalysts follows the LOM pathway. f Free energies of OER steps via both AEM and LOM mechanisms in different models, respectively.
