Fig. 6: Schematic images of the reactivity of SFLPs in single-site Bi3+ substituted BixIn2–xO3.

a Optimized structure of perfect In2O3 (110). b Optimized structure of defective In2O3 (110) with one oxygen vacancy. c Optimized structure of BixIn2–xO3 (110) with Bi3+ substitution. d Electron-density isosurface of perfect In2O3 (110). e Electron-density isosurface of defective In2O3 (110) with one oxygen vacancy. f Electron-density isosurface of BixIn2–xO3 (110) with Bi3+ substitution.