Fig. 4: Theoretical calculation of HER activation energy. | Nature Communications

Fig. 4: Theoretical calculation of HER activation energy.

From: Rapid complete reconfiguration induced actual active species for industrial hydrogen evolution reaction

Fig. 4

a The DOS plots and (b) D-band centers for CoC2O4, CoC2O4@MXene, and R-CoC2O4@MXene. c Differential charge density of R-CoC2O4@MXene, the yellow and blue zones represent the charge accumulation or dispersion, respectively. d H2O adsorption energy (ΔEH2O), (e) H2O dissociation energy (ΔGH2O), and (f) free energy of adsorbed H* intermediates (ΔGH*) on the CoC2O4, CoC2O4@MXene, and R-CoC2O4@MXene, respectively. g The relationship between the calculated ΔEH2O, ΔGH2O, ΔGH* values, and the overpotential at 10 mA cm−2. h Schematic illustration of the catalytic mechanism for alkaline HER on the R-CoC2O4@MXene.

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