Topic: Electrochemical Interfaces: Chemical Reactions and Physical Properties 

Abstract:  Chemical and physical transformations at electrochemical interfaces are fundamental to electrocatalysis, electrosynthesis, and electrochemical energy storage technologies.   Complexity results from these chemical and physical processes often being coupled, with redox and chemical reactions modulated by the electrical double layer at the heterogeneous electrode/electrolyte interface.  We will discuss our recent efforts at developing and applying computational techniques to understand both chemical and physical processes at electrochemical interfaces.  We will present an electrosynthesis case study of an anodic olefin coupling reaction for which we predict significant reaction selectivity modulation from the electrical double layer, and demonstrate how choice of electrolyte alters product selectivity.  We will then discuss our efforts to understand the physical properties of “modern” electrochemical double layers consisting of ionic liquids and/or concentrated organic electrolytes, comparing and contrasting with prototypical aqueous electrolyte systems.  Throughout the seminar, we will discuss computational electrochemistry methods and software that we have developed to study these systems, including Fixed-Voltage QM/MM and physics-based/neural network reactive force field methodologies.