Catalysis for Hydrogen Energy: Enabling a Sustainable Energy Future

Hydrogen has emerged as a central pillar in the global effort to transition toward a clean and sustainable energy economy. As a carbon-free energy carrier, hydrogen holds the promise of decarbonizing sectors that are difficult to electrify, such as heavy industry, aviation, and long-duration energy storage. However, despite its immense potential, the widespread adoption of hydrogen technologies is hindered by inefficiencies and high costs in its production, storage, transport, and utilization.

At the CAIM Lab, we are tackling these challenges head-on by designing and engineering next-generation catalytic materials that can dramatically improve the efficiency, selectivity, and durability of hydrogen-related chemical reactions. Rather than focusing on a single step, our research encompasses the entire hydrogen value chain—from electrocatalytic water splitting for green hydrogen production, to ammonia synthesis and decomposition for energy-dense hydrogen storage and long-distance transport, and ultimately to fuel cell reactions for clean energy utilization.

On the production side, we target critical anodic reactions such as the oxygen evolution reaction (OER) and the chlorine evolution reaction (CER), which are key to efficient electrolysis in acidic and saline environments. For storage and carrier strategies, we study catalytic systems for ammonia synthesis under mild conditions as well as decomposition pathways that release hydrogen on demand. In utilization, we explore oxygen reduction reaction (ORR) and hydrogen oxidation reaction (HOR) catalysts for next-generation fuel cells that operate with high power density and stability.

To accelerate the discovery and optimization of these catalytic systems, we combine first-principles quantum mechanical simulations—such as density functional theory (DFT)—with machine learning potentials (MLP) and coarse-grained, multi-scale models. This integrated computational approach enables us to screen thousands of candidate materials rapidly, understand reaction mechanisms at the atomic scale, and guide the design of catalysts with tailored electronic structure and surface properties. We actively collaborate with experimentalists to validate promising candidates through in-situ and operando techniques, closing the loop between theory and practice.

Ultimately, our vision is to revolutionize catalyst discovery for hydrogen energy systems and contribute meaningfully to the realization of a carbon-neutral society. Through the development of high-performance, cost-effective, and robust catalytic materials, we aim to pave the way toward a sustainable energy future—where hydrogen is not just a potential solution, but a practical and global reality.