Catalysts are the hidden engines of modern manufacturing, directly involved in more than 80% of chemical processes. However, catalyst development is highly complex because performance is governed by the interplay of the catalyst, local operating conditions, reactant composition, and product formation.
Conventional catalyst research usually begins by defining a target reaction and then searching for better catalysts to improve that reaction. However, this target-driven approach can miss valuable catalytic processes that appear only under certain combinations of catalyst and reaction conditions.
To address this limitation, researchers at the Japan Advanced Institute of Science and Technology (JAIST), in collaboration with the National Institute for Materials Science, Japan (NIMS), have demonstrated a new strategy of catalyst-catalysis co-exploration. The study was led by Professor Toshiaki Taniike, Professor at JAIST, along with Research Associate Professor Patchanee Chammingkwan from JAIST and Dr. Ryo Tamura, Group Leader at NIMS. The findings of the study were published in ACS Catalysis on July 8, 2026. “Our approach can support the development of low-carbon, efficient routes for producing fuels, plastics, and chemical feedstocks in the future,” mentioned Prof. Taniike, talking about the motivation behind the study.
The researchers explored catalysts and reactions simultaneously by considering methane conversion as a broad reaction space for converting methane into useful compounds. The CH 4 –O 2 –CO 2 ternary system, consisting of methane, oxygen, and carbon dioxide, was specifically targeted for the research as it involved multiple known reactions. The team evaluated a library of 200 catalysts, including single oxides, mixed oxides, and supported catalysts. Using a high-throughput reactor platform, each catalyst was examined under 25 different methane-oxygen-carbon dioxide compositions at 600 °C and 800 °C.
The uniqueness of the system was its non-targeted product analysis. Instead of selected expected products, the system was allowed to detect major products as well as minor and unexpected products, resulting in 1,000,000 data points. The results highlighted why catalyst and reaction exploration should not be separated. The feed composition that produced high performance differed greatly from catalyst to catalyst. A catalyst that appeared weak under one condition could show excellent activity under another. “Evaluating catalysts under only one predefined reaction condition can distort catalyst rankings and overlook promising materials,” explained Dr. Chammingkwan.
Importantly, the method also revealed minor products, including 1-butene, 1,3-butadiene, and benzene. Their detection suggests that the catalyst-catalysis co-exploration system can reveal early signs of unknown reaction pathways.
The broader exploration space showed improved performance beyond conventional reaction-centered screening. For hydrocarbons such as ethylene and propylene, the maximum yield was about 27% for known reaction conditions but exceeded 30%, with selectivity exceeding 80%, when the broader reaction space was explored. Similarly, hydrogen yield increased from about 85% near conventional conditions to nearly 100% under the expanded exploration approach.
This new research framework is the first demonstration of ‘reaction exploration,’ which simultaneously searches for catalysts and reactions. “By combining high-throughput experimentation, broad reaction-space design, comprehensive product analysis, and eventually machine learning, this approach can accelerate the discovery of catalytic systems for sustainable chemical production and carbon-neutral technologies,” explained Prof. Taniike.
In the long term, such systems may help shift catalyst research away from relying mainly on prior assumptions about which reactions should be improved. Instead, exploring large catalyst-reaction spaces can be useful to discover combinations beyond human intuition.
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Reference
Title of original paper: Catalyst and Catalysis Co-exploration in Methane Utilization
Authors: Patchanee Chammingkwan*, Ranjithkumar P. Manchan, Tomoya Nagai, Poulami Mukherjee, Taiyo Kaneuchi, Ryo Tamura, and Toshiaki Taniike*
Journal: ACS Catalysis
DOI: 10.1021/acscatal.6c03318
About Japan Advanced Institute of Science and Technology, Japan
Founded in 1990 in Ishikawa prefecture, the Japan Advanced Institute of Science and Technology (JAIST) was the first independent national graduate university that has its own campus in Japan. Now, after 30 years of steady progress, JAIST has become one of Japan’s top-ranking universities. JAIST strives to foster capable leaders with a state-of-the-art education system where diversity is key; about 40% of its alumni are international students. The university has a unique style of graduate education based on a carefully designed coursework-oriented curriculum to ensure that its students have a solid foundation on which to carry out cutting-edge research. JAIST also works closely both with local and overseas communities by promoting industry–academia collaborative research.
About Professor Toshiaki Taniike from the Japan Advanced Institute of Science and Technology, Japan
Prof. Toshiaki Taniike serves as the head of the Laboratory on Materials Informatics at Japan Advanced Institute of Science and Technology. He received his Ph.D. in Chemistry from the University of Tokyo in 2006. In order to expedite the development of new materials, Prof. Taniike is leading the way in integrating data science and materials chemistry. His work in materials informatics is revolutionizing the development of functional materials, such as polymers and catalysts, by using machine learning and high-throughput experiments to find hidden patterns and design principles. He has published more than 200 highly cited articles till date.
Funding information
This work is funded by the Japan Science and Technology Agency (JST), MIRAI (Grant Number: JPMJMI25G1).
ACS Catalysis
Experimental study
Not applicable
Catalyst and Catalysis Co-exploration in Methane Utilization
8-Jul-2026
The authors declare no competing financial interests.