Multiscale Modeling of the Electrode/Electrolyte Interface Using Charge Optimized Many Body (ECOMB3) Potentials

Examining electrocatalytic systems at atomistic and electronic levels is challenging due to the electrode/electrolyte interface and complex coupling between electrical currents and chemical reactions. We combine Density Functional Theory and a classical reactive forcefield - Charge Optimized Many Body (ECOMB3) potentials to model the electrified-interface under a potential controlled environment.