Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement.

  title={Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement.},
  author={Ravishankar Sundararaman and Kathleen A. Schwarz},
  journal={The Journal of chemical physics},
  volume={146 8},
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their accuracy. Here, using charging curves for an electrode in the presence of an inert aqueous electrolyte, we demonstrate that most continuum models, which are parameterized and benchmarked for molecules, anions, and cations in solution, undersolvate metal surfaces… 

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