증강재료설계연구실

To develop high-performance catalytic materials, it is essential to understand reaction mechanisms occurring on catalyst surfaces. Using density functional theory (DFT) calculations, we can quantify the energetic requirements of chemical reactions, including reaction energies and activation barriers. From this information, we can further estimate reaction rates and kinetics. These energetic and kinetic properties strongly depend on the nature of the catalyst and the surrounding reaction environment. By virtually tuning the identity of catalytic materials or modifying reaction conditions, we can systematically screen a wide range of candidate materials and identify promising catalysts that enhance the desired chemical reactions. Conventional density functional theory (DFT) calculations are typically limited to charge-neutral systems. In contrast, electrochemical reactions occur under an applied bias, where the number of electrons in the system continuously varies. As a result, standard DFT approaches cannot directly capture the effect of electrode potential on reaction energetics and kinetics. Grand canonical DFT (GC-DFT) overcomes this limitation by allowing the number of electrons to change at a fixed electrochemical potential, thereby accurately describing the charging behavior of electrochemical interfaces. This framework enables direct and quantitative comparisons between computed reaction energetics and kinetics and experimental electrochemical measurements. In our research, we employ grand canonical DFT to investigate potential-dependent reaction mechanisms and catalytic activity at electrified interfaces, providing realistic atomic-level insights into electrochemical processes under operating conditions. Multiscale molecular dynamics simulations enable us to trac