Figure 1 (IMAGE)
Caption
Theoretical calculations of Gd-NiFe oxide. a) pH dependence of the OER activities of NiFe oxide. Calculated b) 1D and c) 2D surface Pourbaix diagrams for the NiO (100) surface as a function of potential (pH = 14; T = 298.15 K) (The surface structure contains 9 metal atoms, and 1/9 to 1 ML represent the adsorption of 1 to 9 HO* or O* species on the surface, respectively.). d) Optimized structures for Gd-NiFe and NiFe oxides. e) Projected density of states of Gd-NiFe and NiFe oxides (EF: Fermi level; ɛO-2p: O 2p band center). f) Schematic band diagrams (UHB: upper Hubbard band; LHB: lower Hubbard band) of Gd-NiFe and NiFe oxides. g) Schematic diagram of the oxygen vacancy formation process. (The black circles indicate the oxygen vacancy positions.) h) Oxygen vacancy formation energy of Gd-NiFe and NiFe. i) Bader charge of Gd-NiFe and NiFe.
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©Yong Wang et al.
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