Young Investigator Group

Electrocatalytic reactions that are key to securing sustainable and clean energy happen in the interfacial region between a solid electrode and an electrolyte solution is termed an electric double layer (EDL). Many quantum-mechanical and almost-classical particles interact in the EDL, bringing forth many fascinating physicochemical phenomena that are still poorly understood. Recognizing that the EDL is well situated at the border of atomistic and continuum approaches, we are committed to the development of semiclassical models to decipher intriguing phenomena of EDLs. In this direction, combining orbital-free density functional theory of quantum-mechanical electrons and statistical field theory of almost-classical particles in the electrolyte solution, we are developing a so-called density-potential functional theory as a constant-potential, computationally efficient theoretical approach for mesoscale electrocatalytic interfaces, namely, those at nanostructures.