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Computational studies of electrochemical interfaces based ondensity-functional theory (DFT) play an increasingly important role in presentresearch on electrochemical processes for energy conversion and storage. Thehomogeneous background method (HBM) offers a straightforward approach to chargethe electrochemical system within DFT simulations, but it typically requiresthe specification of the "active" fraction of excess electrons based on acertain choice of the electrode-electrolyte boundary location, which can bedifficult in presence of electrode-surface adsorbates or explicit solventmolecules. In this work, we present a methodological advancement of the HBM,both facilitating and extending its applicability. The advanced version neitherrequires energy corrections nor the specification of the "active" fraction ofexcess electrons, providing a versatile and readily available method for thesimulation of charged interfaces also when adsorbates or explicit solventmolecules are present. Our computational DFT results for Pt(111), Au(111) andLi(100) metal electrodes in high-dielectric-constant solvents demonstrate anexcellent agreement in the interfacial charging characteristics obtained fromsimulations with the advanced HBM in comparison with the (linearized)Poisson-Boltzmann model (PBM).

Advancement of the Homogeneous Background Method for the Computational Simulation of Electrochemical Interfaces