Fig. 5: Mechanism investigation on the catalytic activity of Ru–GaSA/N–C. | Nature Communications

Fig. 5: Mechanism investigation on the catalytic activity of Ru–GaSA/N–C.

From: Oxophilic gallium single atoms bridged ruthenium clusters for practical anion-exchange membrane electrolyzer

Fig. 5

a The side views (top) and top views (bottom) of Ru–GaSA/N–C and Ru/N–C models. The ELF of b Ru–GaSA/N–C and c Ru/N–C. The energy barrier for breaking the OH-H bond in the Volmer step (water dissociation) of d Ru–GaSA/N–C and e Ru/N–C. The optimized atomic geometries of the intermediate state are shown in the insets. f Kinetic isotope effect (KIE) values of Ru–GaSA/N–C and Ru/N–C at various potentials obtained in 1 M KOH/H2O and KOD/D2O. g In situ ATR-SEIRAS analysis of Ru–GaSA/N–C and Ru/N–C at various potentials. h Density of states (DOS) of Ru–GaSA/N–C and Ru/N–C. i Gibbs free energy diagram of H+ to H2 for Ru–GaSA/N–C and Ru/N–C. The inset is the charge density distribution of H adsorption on the Ru–GaSA/N–C and Ru/N–C.

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