fig6
Figure 6. Defect formation energies of WO3 for (A) Fe and (B) Sn. (C) Unfolded band structures for bare WO3 and FL-doped WO3. The letter G in x-axis denotes Γ k-path. (D) Geometry-optimized structures for FN-doped WO3 and FL-doped WO3. The grey, blue, ochre, and red spheres represent W, Sn, Fe, and O atoms, respectively. (E) Calculated OER landscape for bare WO3, FN-doped WO3, and FL-doped WO3. (F) COHP results for bare WO3, FN-doped WO3, and FL-doped WO3.
