Nano Materials Simulation & Fabrication Lab

We aim to design next-generation electrode materials that bridge the gap between high energy and high power performance in practical energy storage systems. Among various storage platforms, metal–air batteries such as Zn–air systems attract increasing interest for their high theoretical energy density and safety. Our research focuses on the rational design of bifunctional electrocatalysts and engineered interfaces to enhance oxygen reaction kinetics and durability in metal–air batteries. Emerging computational strategies are transforming the way materials for energy and catalysis are discovered and optimized. By integrating density functional theory (DFT), machine learning, and high-throughput screening with experimental validation, researchers are addressing challenges such as reaction mechanism elucidation, overpotential mapping, and multicomponent alloy optimization. This trend represents a shift toward predictive, data-efficient frameworks capable of accelerating materials innovation across energy-related fields. Our group leverages AI-guided simulations to accelerate the rational discovery of high-performance materials in complex chemical spaces. Sustainable pathways for producing key chemicals such as ammonia, hydrogen, and hydrogen peroxide are drawing increasing interest as alternatives to fossil-fuel-based processes. Recent research focuses on electrocatalytic nitrate reduction and photocatalytic oxygen reduction, utilizing earth-abundant materials and phase-engineered catalysts to enhance selectivity, energy efficiency, and reaction site specificity. This area reflects the global demand for decentralized, safe, and eco-friendly production of energy carriers and industrial chemicals. Our research explores novel catalytic platforms for enabling scalable and envi