Novel catalyst design for electrochemical $N_2$ reduction based on nitrogenase imitating and high-throughput screening

Abstract

Ammonia synthesized by electrochemical $N_2$ reduction reaction has attracted many researchers as a next generation clean energy source because ammonia has no carbon element. In this research, we developed novel catalyst design to increase the rate and efficiency of electrochemical $N_2$ reduction through imitating nitrogenase and performing high-throughput screening. At the first part, we prepared 1 nm-sized core-shell nanoparticle with Fe, Co, and Mo element ingredients of nitrogenase, and tested catalytic property of core-shell nanoparticle for electrochemical $N_2$ reduction. As a result, core-shell nanoparticle composed of Co as a core and Mo as a shell showed the lowest onset potential among the various nanoparticle systems. At the second part, we optimized and classified core-shell nanoparticle acquired by first part through manipulation of size, structure, and configuration. Finally, we successfully designed catalyst system more favorable to competition with hydrogen evolution reaction. At the third part, we tried to develop new catalyst design using high-throughput screening in periodic table, and tested catalytic property of screened system. Furthermore, we developed general and powerful descriptor model can adapt to any catalyst system.