Fig. 4: Potential dependence of nitrate dissociation and dipole moment changes. | Communications Chemistry

Fig. 4: Potential dependence of nitrate dissociation and dipole moment changes.

From: A grand canonical study of the potential dependence of nitrate adsorption and dissociation across metals and dilute alloys

Fig. 4

a Activation free energy for \({{{{\rm{NO}}}}}_{3}^{* }\) dissociation (ΔΦ‡(U)) versus the potential on Cu(111), calculated using analytical GC-DFT (aGC-DFT) and explicit GC-DFT (eGC-DFT). The computed activation barrier at the PZC (null) is also shown. All energies are computed at a temperature of 298 K. Potential dependencies (mi) are written inset. b The change in the surface normal dipole moment from \({{{{\rm{NO}}}}}_{3}^{* }\) to the transition state (Δμ‡) versus the potential dependence (maGC-DFT). Circles represent the (111) and (0001) facets, and squares represent the (100) facets. X1Cu SAAs are labeled inset as X1. The data used in creating these figures is in Supplementary Table 5.

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