Cyber catalysis: predicting stability and activity of multinary element nanoalloy based on real system first-principles calculations

Abstract

There is significant unexplored potential when it comes to combining different elements. As such, computational science is looking into how combinations can be explored within cyberspace, enabling theoretical work to be conducted at impressive speeds. Professor Michihisa Koyama, Research Initiative for Supra-Materials, Shinshu University, Japan, is working to predict the catalytic activity of combined elements by employing an approach that involves a digital transformation of materials science. He and his team are developing cyber technologies to explore the infinite material space of nanoparticles, which involves the use of first-principles calculations based on quantum mechanics, as well as real system calculations. In their nanoparticle investigations, the researchers divide the real system of nanoparticles into three: super atoms, clusters and nanoparticles. Koyama and the team have been successful in their use of experimental science to synthesise nanoparticles and predict catalytic activity. The researchers believe that by 2030, they will have material development examples driven by their work.