Section: New Results

Atom-continuum model for electrified metal-solution interfaces

Participants : Eric Cancès, Ismaila Dabo, Yanli Li.

Modeling the electrical response of fuel cells at the molecular level represents a persistent challenge characterized by length scales that are orders of magnitude greater than the sizes accessible to quantum chemistry simulations. In order to overcome these limitations, a comprehensive atom-continuum model has been developed, based on a quantum molecular description of the interfacial region with a polarizable-continuum representation of the electrolyte [45] , [46] . This approach has been implemented in the Quantum-Espresso quantum simulation package [29] . The atom-continuum model has been applied to interpret electrochemical spectroscopy experiments [26] and other technologically relevant applications will follow in collaboration with N. Marzari (Massachusetts Institute Technology).