Fig. 3: Area-normalized interface energetics of pristine and H(fcc)-covered Pt(111) as obtained within the SCCS implicit solvation model. | npj Computational Materials

Fig. 3: Area-normalized interface energetics of pristine and H(fcc)-covered Pt(111) as obtained within the SCCS implicit solvation model.

From: Electrosorption at metal surfaces from first principles

Fig. 3

Dots are the DFT calculated values, lines are polynomial interpolations. a Calculated total energy vs. system charge \({N}_{e}^{{\rm{net}}}\) including a second-order polynomial fit. b Fit residues for a second- and fifth-order fit. c Charge-equilibrated excess energies \({{\mathcal{G}}}_{{\rm{exc}}}^{\alpha }({\Phi }_{E})/2A\) for clean and H(fcc)-covered Pt(111) at applied electrode potential ΦE for pH = 0, including second-order fits.

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