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9 mai 2022: 1 événement

  • Séminaires Invités

    Lundi 9 mai 14:00-14:30 - Roberta Poloni - SIMAP

    Photoswitching metal-organic frameworks for efficient gas capture-and-release applications

    Résumé : Recently, photoresponsive MOFs have been proposed as a potentially efficient technology for gas capture and release as light, possibly in the visible range, rather than temperature, can be used to change the gas adsorption properties of the material. Recent experimental efforts have demonstrated that this can be achieved by functionalizing MOFs using molecular photoswitches such as azobenzene.
    In my presentation, I will discuss recent studies obtained in our group aimed at clarifying the interplay between structural features, optical excitations and gas adsorption properties. By combining DFT and classical simulations we explain for the first time the microscopic mechanism behind the change in gas uptake observed experimentally [1]. Following these understandings, a QM/MM approach combining an ab initio many-body perturbation theory methods with a discrete polarizable model, is employed to study the optical properties of these materials [2,3].
    Specifically, the nature of the optical excitations within the MOF and their similarity with the molecular case will be discussed in detail as they have strong implications on the photoconversion efficiency and therefore the capture-and-release process.
    Contact : Benoit Coasne 

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