Analysis of the potential contributing factors (Figure ) suggests that considering the lower energy configurations for the cation desolvation (Figure ) or a larger potential shift for cation penetration past the OHP might account for one order of magnitude difference. Incorporating experimental values of free energetics for water solvation in the cation coordination shift might also bring the simulated current densities within one order of magnitude to the experimental values. When considering GC-DFT formalism, the current density is about one order of magnitude lower than the constant charge DFT in the kinetically limited section of the iV curve (Figure ), and the peak is shifted to more negative potentials by 0.1 V. In the transport limited region, the current densities are comparable.