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Computational chemistry approaches for the preparation of supported catalysts: progress and challenges

Abstract : Michel Che pioneered the fundamental concepts of Interfacial Coordination Chemistry (ICC) applied to the “craft” of heterogeneous catalysis preparation, which represents a strategic stage for the catalyst’s life [1]. Since these earlier concepts, the atomic scale understanding of the genesis of a heterogeneous catalyst remains highly challenging, despite numerous relevant experimental works in this area [2], [3], [4], [5], [6]. Indeed, shortcomings in this scientific field come from the fact the catalyst’s genesis involves numerous complex chemical reactions that take place in interfacial liquid-solid or gas-solid media, where characterization as well as molecular simulation techniques are challenged. Thus, most current preparation protocols are mainly optimized by trial and error approaches based on the experimentalist’s chemical intuition or by high throughput experimental mapping. One of the directions proposed by Michel Che in his paper published in the Proceedings of the 10th International Conference in Catalysis encouraged “to perform theoretical calculations to provide a more solid foundation to model the elementary steps describing the catalyst preparation at a molecular scale” [1]. Almost thirty years later, one must recognize that the atomic scale insights of computational chemistry into catalyst preparation remains scarce in the open literature.
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Submitted on : Thursday, November 12, 2020 - 4:00:46 PM
Last modification on : Tuesday, January 4, 2022 - 5:49:45 AM
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Manuel Corral Valero, Pascal Raybaud. Computational chemistry approaches for the preparation of supported catalysts: progress and challenges. Journal of Catalysis, Elsevier, 2020, 391, pp.539-547. ⟨10.1016/j.jcat.2020.09.006⟩. ⟨hal-03001978⟩



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