Given the experimental difficulties in measuring U PZC and ∆φ, ab initio methods have been applied to determine these quantities. Such simulations also allow for direct, atomicscale insight into the structure of the electrode-electrolyte interface. Previous studies have used density functional theory (DFT) simulations with a static layer of water molecules to predict U PZC , but Schnur et al. showed that these values depend strongly on the initial orientation of the water molecules used in the simulation . Further, methods using implicit solvation models have been shown to have little to no predictive power in U PZC estimations . Consequently, AIMD simulations of metal-water interfaces have emerged as the most accurate method to estimate U PZC ). A major issue of this method is its high computational expense relative to static DFT simulations. Thus, it would be beneficial to identify simple descriptors that can be calculated from static DFT simulations to estimate U PZC of a given surface.