DOI: https://doi.org/10.29363/nanoge.interect.2022.001
Publication date: 11th October 2022
Strongly correlated compositions catalyse the most important reactions for life and are the future of greener catalysis. The understanding of quantum correlations within catalysts is an active and advanced research field, necessary when attempting to describe all the relevant electronic factors in catalysis. In our research, we concluded that the most promising electronic interactions to improve the optimization of technological applications based on magnetic materials are quantum spin exchange interactions (QSEI), nonclassical orbital mechanisms that considerably reduce the Coulomb repulsion between electrons with the same spin. QSEI can stabilize open-shell orbital configurations with unpaired electrons in magnetic compositions. These indirect spin-potentials significantly influence and differentiate the catalytic properties of magnetic materials. As a rule of thumb, reaction kinetics (thus catalytic activity) generally increase when interatomic ferromagnetic (FM) interactions are dominant, while it sensibly decreases when antiferromagnetic (AFM) interactions prevail. The influence of magnetic patterns and spin-potentials can be easily spotted in several reactions, including the most important biocatalytic reactions like photosynthesis, for instance. Moreover, we also add the concept of quantum excitation interactions (QEXI) as a crucial factor to establish the band gap in materials and as a key factor to efficiently mediate electron transfer reactions. In this talk, we will show a general conceptual overview on the importance of strongly correlated electrons and their interactions during catalytic events. We will present the physical principles and meanings behind quantum exchange in a way that facilitates a comprehensive understanding of the electronic interactions in catalysis from their quantum roots; we explore the issue via mathematical treatment as well as via intuitive visual space/time diagrams to expand the potential readership beyond the domain of physicists and quantum chemists.
This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 964972.
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