Double Layer Properties at the Atomic Scale

Explore the atomic-scale properties of electrochemical double layers through this 57-minute conference presentation by Katharina Doblhoff-Dier from Leiden University at IPAM's Embracing Stochasticity in Electrochemical Modeling Workshop. Discover how the electrochemical double layer fundamentally shapes electrochemical reactions by defining potential profiles at interfaces and creating the atomic-scale environment for reactants, intermediates, and products. Learn about a comprehensive multi-approach methodology that combines mean field modeling, force-field molecular dynamics, density functional theory (DFT), and machine-learned molecular dynamics simulations. Gain insights into ion behavior at charged interfaces, understand dielectric response characteristics at the interface level, and examine the complexities involved in determining potential of zero charge from computational simulations. Understand how adsorbate presence can help reconcile conflicting experimental results regarding potential of zero charge at stepped surfaces, providing a deeper understanding of electrochemical interface phenomena at the molecular level.