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. 2020 Nov 9;11:5657. doi: 10.1038/s41467-020-19433-1

Fig. 6. DFT calculations and electrocatalysis mechanism.

Fig. 6

a Surface structure configurations at the IS (H2O) and FS (H* + OH*) of STO, STRO, and SRO in the prior water-dissociation process. b The energy barrier for breaking the OH–H bond at the transition state (TS) in the water-dissociation process. c Gibbs free energy diagrams of the alkaline HER pathway on STO, STRO, and SRO. The inset above is the surface configuration of STRO at different stages of the reaction. d The relationship between the computed Eb, ΔGH*, ΔGOH* values, and the measured activity on STO, STRO, and SRO catalysts. e Schematic illustration of synergistic catalysis mechanism for alkaline HER on the single-phase STRO perovskite oxide. The red and blue octahedra represent RuO6 and TiO6, respectively.