Fig. 2: A theoretically high-throughput screening process of POMs-based redox mediators.
From: Tunable multi-electron redox polyoxometalates for decoupled water splitting driven by sunlight
a Schematic diagrams of ɑ-P2W18O626- single and triple vacancy molecular tailoring and the substitution based on a high-throughput screening process, and cyclic voltammetry curves of 5 mM {P2W18}, {P2W17V}, and {P2W15V3} in 1 M Na2SO4 (pH=3) at scan rate of 50 mV s−1. The yellow line represents the conduction band (CB) position of BiVO4. b The frontier molecular orbitals of {P2W18}, {P2W17}, {P2W15}, mono-substituted {P2W18} with transition metals (Ti, V, Mn, Fe, Co, Ni, Cu, and Zn), and {P2W15V3}. c The contribution of vanadium substitution to the LUMO of the {P2W15V3} structure. The calculation data is provided in Supplementary Data 1.
