Single-atom catalysts (SACs) represent a significant advance in catalysis. With their unique properties, such as the maximize atomic utilisation, improved selectivity, and ease of catalyst separation, they promise to make chemical processes more efficient and sustainable. However, their practical application presents a significant challenge: stabilising individual atoms on a suitable support to ensure the material retains high catalytic activity under reaction conditions.

How can we find a balance between high catalytic activity and long-term stability? The research team at IT4Innovations examined this very point of single-atom catalysts. They focused on nitrogen-doped graphene, which is a promising support material for single-atom catalysts and enables more efficient, environmentally friendly chemical reactions. “Using supercomputer simulations, we investigated which types of vacancy best stabilise individual iron atoms, while also addressing the question of the trade-off between catalytic activity and long-term stability that has not yet been fully resolved,” explains Rostislav Langer.

Dagmar Zaoralová, Rostislav Langer and Michal Otyepka, a team from the Modelling for Nanotechnology Laboratory, found that although some iron configurations on nitrogen-doped graphene are not the most thermodynamically stable, they show significantly higher catalytic efficiency in the reduction of carbon dioxide.

This study has been accepted for publication in the prestigious ACS Sustainable Chemistry & Engineering journal. It provides new insights into the balance between stability and catalytic activity in SAC systems, paving the way for more efficient and durable materials in the future. “'In the future, we would like to focus on a wider range of metals and different types of catalytic reactions. We also plan to incorporate machine learning techniques. These approaches could help us to better understand the fundamental principles of how single-atom catalysts operate, thereby accelerating the development of more efficient and targetted materials,” adds Dagmar Zaoralová.

Research article: https://pubs.acs.org/doi/10.1021/acssuschemeng.5c01417

This research was supported by the REFRESH project.