Figure 2 (IMAGE)

Advanced Institute for Materials Research (AIMR), Tohoku University

Figure 2

Caption

PDOS diagrams of (a) MnO₂ slab model and (b) Gd-MnO₂ slab model with [Gd−O−Mn] unit site. (c)-(d) VBM and CBM diagrams of Gd-MnO₂ with Kohn-Sham orbital population (iso-surface 0.002 e/ų). (e) Projected MLWF plots of O₂c and Mn₅c sites in [Gd−O−Mn] unit (iso-surface 1.5 e/ų). (f) Mechanism of (O-O) dimer formation for OER catalysis, showing ELF plots for bulk MnO₂, slab MnO₂ model, and Gd-MnO₂ slab model (iso-surface 0.7 e/ų). Pink, green, red, and white spheres denote Mn, Gd, O, and H, respectively.

Credit

Hao Li et al.

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