KAIST

<(From left) KAIST Ph.D. Candidate HyunWoo Chang, Professor EunAe Cho. (Top, from left) Seoul National University Professor Won Bo Lee, Dr. Jae Hyun Ryu.>

In the era of climate crisis, hydrogen vehicles are emerging as an alternative for eco-friendly mobility. However, the fuel cell, known as the ‘heart of the hydrogen car,’ still faces limitations of high cost and short lifespan. The core cause is the platinum catalyst. While it is a decisive material for generating electricity, the reaction is slow, performance degrades over time, and manufacturing costs are high. Korean researchers have presented a clue to solving this difficult problem.

KAIST announced on February 26th that the research team led by Professor EunAe Cho of the Department of Materials Science and Engineering, together with the team of Professor Won Bo Lee of the School of Chemical and Biological Engineering at Seoul National University, has developed a technology that predicts the ‘atomic arrangement’ tendency of catalysts using artificial intelligence (AI).

This technology is akin to calculating beforehand which combination is advantageous for completing a puzzle before putting it together. By having AI calculate the arrangement speed of metal atoms first, it has become possible to efficiently design catalysts with better performance. The core of this research is that ‘AI revealed the fact that zinc plays a decisive role in the platinum-cobalt atomic arrangement.’

<Schematic diagram of AI-based atomic alignment prediction>

Despite the high performance of existing platinum-cobalt (Pt-Co) alloy catalysts, very high-temperature heat treatment was required to create the ‘intermetallic (L1₀)’ structure, where atoms are regularly arranged. In this process, particles would clump together, or the structure would become unstable, posing limitations for actual fuel cell application.

To solve this problem, the research team introduced machine learning-based quantum chemistry simulations. Through AI, they precisely predicted how atoms move and arrange themselves inside the catalyst.

As a result, they discovered that zinc (Zn) acts as a mediating element that promotes atomic arrangement. The principle is that when zinc is introduced, atoms find their places more easily, forming a more sophisticated and stable structure. In other words, AI has found the ‘optimal path for atomic arrangement creation’ in advance.

< Synthesis process of Zinc-introduced Platinum-Cobalt catalyst>

The zinc-platinum-cobalt catalyst, synthesized based on AI predictions, secured both higher activity and superior long-term durability compared to commercial platinum catalysts. This is a case proving that the ‘virtual blueprint’ calculated by artificial intelligence can be implemented as a high-performance catalyst in an actual laboratory.

In particular, this technology is expected to contribute to extending catalyst lifespan and reducing manufacturing costs across core carbon-neutral industries, such as hydrogen passenger cars, hydrogen trucks requiring long-distance operation, hydrogen ships, and energy storage systems (ESS).

< Conceptual diagram of AI-based catalyst development (AI-generated image) >

Professor EunAe Cho stated, “This research is a case of utilizing machine learning to predict the atomic arrangement tendency of catalysts in advance and implementing this through actual synthesis,” and added, “AI-based material design will become a new paradigm for the development of next-generation fuel cell catalysts.”

Ph.D. Candidate HyunWoo Chang from KAIST’s Department of Materials Science and Engineering and Dr. Jae Hyun Ryu from Seoul National University’s School of Chemical and Biological Engineering participated as co-first authors in this research. The research results were published on January 15, 2026, in ‘Advanced Energy Materials,’ a world-renowned academic journal in the energy materials field. ※ Paper Title: Machine Learning-Guided Design of L1₀-PtCo Intermetallic Catalysts: Zn-Mediated Atomic Ordering, DOI: https://doi.org/10.1002/aenm.202505211

This research was conducted with the support of the National Research Foundation of Korea’s Nano & Material Technology Development Program and the Korea Institute of Energy Technology Evaluation and Planning’s Energy Innovation Research Center for Fuel Cell Technology.