Research

Multi-scale modeling & simulation

Materials in real world are complicated → It cannot be described with single modeling technique!

Energy materials

In the field of energy materials, our group is dedicated to advancing the frontier of energy storage by desigining core components for next-generation energy systems, such as post Li-ion batteries and supercapacitors. We employ advanced computational techniques to model complex electrochemical interfaces, focusing on the rational design of novel elctrolytes, electrode materials, functional membranes, and additives. Our ultimate goal is to elucidate fundamental mechanisms to guide the development of highly stable, safe, and efficient energy storage devices tailored for furture energy landscapes.

Catalysis

Our research in catalysis aims to advance eco-friendly energy conversion and chemical synthesis by identifying fundamental design principles for highly active, selective, and durable catalysts. By employing first-principles electronic structure calculations and data-driven informatics, we delve into the thermodynamics and kinetics at the electrochemical interface. This computational approach allows us to systematically identify active sites, elucidate intricate reaction pathways, and uncover the fundamental origins of catalytic performance, accelerating the transition from empirical discovery to the rational design of optimal catalysts. Our current research scope encompasses the chlorine evolution reaction, seawater splitting, and redox reactions for water electrolyzers and fuel cells.

Functional semiconductor

Driven by the demand for next-generation optoelectronics and quantum devices, our research focuses on the discovery and design of advanced functional semiconductors. By integrating first-princiles calculations with physics modeling, we uncover the fundamental origins of emergent physical phenomena - encompassing novel electronic, optical, phononic, and topological properties - at the atomic level. Through these investigations, we aim to establish robust design principles that accelerate the developemnt of functional semiconductor for advanced sensing, photonic computing and quantum information technologies.