The electrochemical nitrogen reduction reaction in catalysts at the single atom level has not yet been clearly elucidated. Inha University, Korea Institute of Science and Technology(KIST) and Korea University joint research team reported that they discover a hetero double atom catalysts superior to single atom catalyst for electrochemical nitrogen reduction reaction through quantum mechanics computations. This study was published in the Journal of Materials Chemistry A in January.

Ammonia production process through electrochemical nitrogen reduction reaction is one of the key technologies for carbon neutrality and hydrogen economy that enables large-capacity storage and long-distance transport of hydrogen. However, due to the low reaction efficiency and unknown mechanism, only basic research is being conducted. The research team led by Prof. Hyung Chul Ham discovered what factors affect the reactivity of the electrochemical nitrogen reduction reaction in single atom level catalysts through quantum mechanical computations. 

The researchers found that, compared to single-atom or double-atom catalysts, doping of hetero atoms can increase nitrogen reduction reactivity by ensemble, dopant, and strain effects. Furthermore, a descriptor capable of predicting activity was found and computational screening was performed using it, and through this, RuOs and RuFe catalysts having improved performance by about 36% compared to the Ru single atom catalyst was found.

Prof. Ham said that “Quantum mechanical computations played an important role in elucidating the principle of the unknown ammonia synthesis reaction and shortening the catalyst development time”. “Through future research, we will raise the performance of the catalyst to a level that can be commercialized.”

[Reference] S. Kim et al., “Impact of the dopant-induced ensemble structure of hetero-double atom catalysts in electrochemical NH3 production”, (2022), Journal of Materials Chemistry A, DOI : 10.1039/D1TA08358A

[Main Author] Seung-hoon Kim (Korea Institute of Science and Technology), Hyung Chul Ham* (Inha University), Jonghee Han* (KIST), Kwan-Young Lee* (Korea Univsersity)

*Contact : ham.hyungchul@inha.ac.kr