Special Seminar: Dr. Kathleen Schwarz, Challenges and new approaches for describing the electrochemical double layer

Abstract

Globally, significant resources are consumed by the seemingly disparate challenges of controlling metal deposition, electrocatalysis, and corrosion.  These problems seem particularly unrelated when considering their differing economic drivers and technical needs.  However, despite the specific differences between these challenges, all of them are fundamentally driven by the same need for prediction and control of electron and ion transfer reactions at charged, heterogeneous interfaces.  These reactions can strongly depend on the interfacial properties due to local electric fields and solvation effects.  Characterizing these interfacial properties, the properties of the electrochemical double layer, remains a significant open problem for computational electrochemistry.

In this talk, I will describe how we have developed and benchmarked improved continuum models for the electrochemical double layer, with the most promising of these models implemented in our open-source and freely accessible software package, JDFTx.  Specifically, I will describe our progress towards the development of continuum solvation models that capture the correct magnitude and voltage-dependence of the capacitance of the double layer.  I will then illustrate how we have applied these models to investigate electrocatalytic reaction mechanisms and probe the capacitance and reactivity of metallic surfaces with surface adsorbates.

Bio

Dr. Schwarz received her bachelor’s degree from Washington University in St. Louis, and her PhD at Cornell University under Tomas Arias, as a National Science Foundation Graduate Research Fellow. Following her PhD, she was a National Research Council Postdoctoral Associate at the National Institute of Standards and Technology (NIST).  Dr. Schwarz is currently a Research Chemist at NIST.  Her work has focused on developing and applying computational approaches to understand the properties of electrochemical interfaces.