Realistic modeling of electrochem interfaces
Life is complicated, let’s face it
Electrochemical reactions takes place at the electrolyte/electrode interface, with various factors at play.
In this project, I use ab initio molecular dynamics simulations with explicit solvents, ionic species, surface adsorbates, and/or the grand canonical DFT treatment, to study the interfacial dynamics of the electrode/electrolyte interface under a constant electrode potential, and their implications to the reactivity.
I developed Electrochemical Optimizer (EChO), an open-source Python package which can do local optimization, transition state search, molecular dynamics, and free energy samplings at a fixed electrode potential.