Principal Investigator Adam Willard
The process of electrochemical water splitting is of general scientific interest due to its potentially major role in future renewable energy solutions. It is among a large number of aqueous electrode processes that intimately involve the dynamics of protons and/or hydroxide ions, the products of water auto-ionization. The aqueous dynamics of these ions (and many other reactive species) in the vicinity of the water-electrode interface and their dependence on applied voltage represent an important yet poorly understood aspect of aqueous electrochemistry.
We are interested in using molecular simulation in order to elucidate the dynamics of hydroxide and hydronium ions at the aqueous electrode interface. We study the interplay between the dynamics of electrode-adsorbed molecules and solvent fluctuations, along with the concomitant influence on electrochemical dynamics near the electrode.