The electrochemical interface is particularly hard to model because it has liquid that must be thermodynamically averaged, electrolyte species at low concentrations that are essential for charging the interface, and metallic electrodes with delocalized electrons.  Descriptions of the electrochemical interface thus require both accurate electronic structure for the metal and adsorbates, and accurate models of the mobile solvent and dilute electrolyte.  Here, I discuss progress in the development of continuum models of the electrolyte coupled with an <i>ab initio </i>description of the electrode, and the challenges that force us to continue developing new models.

Continuum model development for aqueous electrolyte at electrode surfaces

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.