Theoretical and Computational Materials Design for Energy Conversion 

Our research focuses on the theoretical and computational design of advanced functional materials for sustainable energy and environmental applications. Using density functional theory (DFT), first-principles electronic-structure methods, atomistic simulations, and multiscale modeling, we investigate the fundamental mechanisms governing catalytic and energy-related processes at the atomic scale.

We study a broad range of phenomena related to energy conversion and storage, including heterogeneous catalysis, electrocatalysis, photocatalytic and electrochemical hydrogen production, electron–proton transfer reactions, next-generation battery materials, and hydrogen-storage systems. Particular emphasis is placed on nanocatalysis and the rational design of atomic clusters, nanoparticles, and low-dimensional materials with tailored catalytic, electronic, and magnetic properties.

Of special interest are atomic clusters and nanoparticles — intermediate forms of matter between isolated atoms and bulk materials — whose physical and chemical properties can be precisely controlled through size, composition, structure, dimensionality, and support interactions. This tunability provides unique opportunities for atom-by-atom design of catalytic materials with optimized activity, selectivity, and stability.

Our work aims to establish predictive structure–property relationships and provide atomistic insight into experimentally observed phenomena under realistic operating conditions. By bridging theory, computation, and experiment, we seek to accelerate the discovery of efficient and sustainable materials for future energy technologies.