The development of novel materials is the driving force of the incoming energy transition. Catalysis plays a fundamental role, being involved in more than 90% of the industrial chemical processes. Most catalysts are based on noble and critical materials, raising severe problems of availability and overall sustainability. In the last decade research attempted to develop a new family of catalysts, named Single Atom Catalysts. These systems are made by transition metal atoms atomically dispersed to some solid matrices. This maximizes the active phase and allows to tailor the catalytic activity by playing by the local coordination of the metal sites. The intrinsic atomistic nature of these systems makes complex their characterization. Therefore, their properties and reactivity remain often elusive. Quantum chemical simulations may help to provide a comprehensive understanding and to help the experimental synthesis. A recent work by the Quantum Chemistry Lab (QCLab) analyzed the progress and the perspectives of the simulation of SACs. The study has been performed by two faculty members of the Department of Materials Science of the University of Milano – Bicocca.
In this study, Dr. Giovanni di Liberto and Prof. Gianfranco Pacchioni reported the current status of the simulation of SACs and highlighted emerging challenges.
The results of this research have been recently published on Advanced Materials (Impact factor 29.4 - 2022 Journal Impact Factor, Journal Citation Reports (Clarivate Analytics, 2021)) with a paper entitled "Modeling Single‐Atom Catalysis "(doi: 10.1002/adma.202307150).