Theoretical-computational investigation of catalytic processes involved in advanced oxidation processes for the removal of organic pollutants from water. In this study, we utilize the recently developed Joint Density Functional Theory (jDFT) to elucidate the electronic structure of periodic systems. This is done in the presence of a constant chemical potential and solvent with implicit ions, allowing for the modeling of electrochemical reactions under conditions more akin to those of the electrochemical double layer than achievable with DFT in a vacuum. This project is carried out by Dr. Jaimez-López (Postdoc)