Atomic Scale Response of Electrochemical Systems Under Potential Bias

In the past decade, there has been considerable progress in the simulation of solid-solution
interfaces. This presentation will highlight ongoing developments in the modeling of
electrochemical systems at the classical molecular level using the charge-optimized many-body
potentials (COMB), and at the electronic-structure level using the self-consistent continuum
solvation method (SCCS). The COMB force field in the is a variable-charge potential that enables
the description of solvated electrodes, under applied voltage with the eCOMB formalism, with
parameterization already available for a range of transition metals. Employing eCOMB, it is
possible to simulate an electrochemical cell consisting of a cathode and anode in contact with an
aqueous electrolyte. SCCS is an implicit solvation method to model quantum systems embedded
in continuum electrolytes. We present a critical assessment of predictions from both models in
determining the size-dependent surface distribution and electrochemical stability of transition-
metal nanoparticles under electrical bias.