Unveiling The Mechanism Of A Next-Generation Method For Ammonia Synthesis: Experiment And Theory Reveal Full Catalytic Mechanism

A research team led by Prof. Kazunari Yoshizawa of Kyoto University, Prof. Yoshiaki Nishibayashi of The University of Tokyo, Prof. Hiromasa Tanaka of Daido University, and Dr. Taiji Nakamura of Kyoto Institute of Technology has elucidated the previously unresolved catalytic mechanism of a next-generation ammonia synthesis method using a molecular molybdenum catalyst^※1. Ammonia^※2 is an important chemical used in fertilizers and is also attracting attention as a future energy carrier. However, the conventional ammonia production process generates substantial carbon dioxide emissions, highlighting the need for more sustainable ways to produce ammonia. The research team previously developed a next-generation catalytic method for ammonia synthesis. However, the catalytic mechanism^※3 was not yet fully understood, presenting a challenge to further improving catalyst performance. In this study, by combining experiments and theoretical calculations, the researchers have now clarified the reaction mechanism by which nitrogen molecules are converted into ammonia. These findings provide important insights for advancing nitrogen fixation^※4 using the abundant nitrogen in the atmosphere.

The results were published online in Nature Communications on September 24, 2026.

Glossary
^※1. Molecular molybdenum catalyst: A catalyst made of molecules containing molybdenum, a metal.

^※2. Ammonia: A compound with the chemical formula NH3. It is widely used in fertilizers and chemical products. It also serves as an energy carrier because it can be used to transport and store hydrogen.

^※3. Catalytic mechanism: The way a catalyst promotes a chemical reaction. A catalyst speeds up a reaction without being consumed in the process.

^※4. Nitrogen fixation: The conversion of nitrogen molecules (N2) in the air into nitrogen compounds, such as ammonia, that can be used by living organisms and in industry.