Fig. 5: OER mechanism for the CdIn2S4 photoanode.
From: Highly active deficient ternary sulfide photoanode for photoelectrochemical water splitting
a Free energies of OER steps for CdIn2S4 (\(0\overline 1 1\)). b Free energies of OER steps for Vs-CdIn2S4 (\(0\overline 1 1\)). c Comparison of density of states for Vs-CdIn2S4 (\(0\overline 1 1\)) without applied bias and with an applied bias of 1.23 V. d Photoexcited charge-transition route change for Vs-CdIn2S4 (\(0\overline 1 1\)) from HOMO states (in the range of 0–0.5 eV below the Fermi level) to LUMO states (in the range of 0–1 eV above the Fermi level) with an applied bias of 1.23 V (isosurface set at 0.004e Bohr−3). The charge difference density is calculated by Δρ = ρ1.23V−ρ0V, and the yellow region represents electron accumulation.
