Fig. 4: Charge transfer interaction between the Ir catalyst and ATO support with varying amounts of EER. | Nature Communications

Fig. 4: Charge transfer interaction between the Ir catalyst and ATO support with varying amounts of EER.

From: Efficient and sustainable water electrolysis achieved by excess electron reservoir enabling charge replenishment to catalysts

Fig. 4: Charge transfer interaction between the Ir catalyst and ATO support with varying amounts of EER.

a Characterization of the oxidation states of Ir in Ir/D-ATO, Ir/M-ATO, and Ir/S-ATO for each sample (as-synthesized, post-activation, post-ADT) by XPS. b–e DFT calculations of O2- anion-mediated electron transfer from ATO support to Ir catalyst. b DFT model descriptions. O2- concentrations (1 O2- to 4 O2-) were varied to simulate the experimental systems of Ir/D-ATO, Ir/M-ATO, and Ir/S-ATO. c O2 anion-induced electron transfer plotted along the c-axis, or Δρ = ρtotal − [ρEER-contained support + ρcatalyst]. d 3D visualizations of the charge transfer for the four model systems. e Population densities for atoms in the Ir4O8 cluster with varying O2- concentrations. The cases termed ‘without support’ (the first row) refer solely to the Ir4O8 cluster. Note that a. u. represents arbitrary units.

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