First-Principles Electrochemistry


Oliviero Andreussi (now assistant professor at UNT, Denton)
Nicolas Hörmann (EPFL)
Francesco Nattino (EPFL)


Our focus on electrochemistry is twofold:

  • We develop multiscale continuum models to mimic the presence of electrolyte solutions in first-principles simulations. These models allow to bypass the computational and conceptual limitations that characterize fully-atomistic quantum simulations of electrochemical interfaces, while simultaneously enabling a realistic description of the solvation environment [1-4]. The developed continuum models are implemented in the open-source ENVIRON module for Quantum ESPRESSO.
  • We apply these combined quantum-continuum models to study chemisorption, vibrational frequencies and relative interface stability as a function of the applied potential. These simulations allow to predict and understand material and adsorbate properties such as Stark tuning, surface Pourbaix diagrams and equilibrium Wulff shapes (see e.g. [5,6]).


  • 13/11/2018: Our article on continuum electrolyte models [7] has been selected as Editor’s Pick in the Journal of Chemical Physics!