Implicit Solvation for Electrochemical Interfaces

Monday, 2 October 2017: 09:00
National Harbor 4 (Gaylord National Resort and Convention Center)
K. Schwarz (National Institute of Standards and Technology), K. Letchworth-Weaver (Cornell University), and R. Sundararaman (Rensselaer Polytechnic Institute)
Solvation plays a key role in determining the capacitance behavior of the electrochemical interface, yet it presents significant challenges for computational modeling due to its complexity. We have recently demonstrated (doi: 10.1063/1.4976971) that the solvation models currently implemented in density functional theory (DFT) codes such as VASP perform poorly for the capacitance of aqueous metallic interfaces. In this talk, I identify solvation model characteristics that are necessary for capturing the nonlinear capacitance behavior of aqueous metallic interfaces.