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Vers la conception de nouveaux catalyseurs d'hydrogénation sélective

Abstract : Today, the development of new catalysts is still achieved by “trial-and-error” processes. In the last 10 years, the screening of a large amount of materials using High Throughput technologies has enhanced the optimization and discovery of new catalyst formulations. However, rational selection of key parameters is required to decrease the amount of possible combinations. Recently, advances in computational material science using methods such as density functional theory (DFT) have lead to the quantification of key physio-chemical properties of catalysts. These properties can be used as indicators (or descriptors) of catalytic performance. This thesis aims to predict performances of metallic catalysts from a theoretical descriptor. A range of monometallic catalysts were synthesized and their performances were assessed in the selective hydrogenation of styrene and isoprene. From a Langmuir-Hinshelwood kinetic model, it was possible to build predictive models of the activity and selectivity as a function of the metal-carbon bond energy descriptor (EMC). These models were used to identify bimetallic formulations which were prepared and tested in High Throughput Screening. Thus, it has been possible to obtain new bimetallic catalysts exhibiting activities and selectivities predicted by the model
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Submitted on : Thursday, May 28, 2020 - 4:22:11 PM
Last modification on : Friday, May 29, 2020 - 3:31:45 AM


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  • HAL Id : tel-02641212, version 1


Fabien Corvaisier. Vers la conception de nouveaux catalyseurs d'hydrogénation sélective. Catalyse. Université Claude Bernard - Lyon I, 2013. Français. ⟨NNT : 2013LYO10210⟩. ⟨tel-02641212⟩



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