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Modélisation d’effets de solvant pour des réseaux réactionnels étendus de la biomasse en catalyse hétérogène

Abstract : This thesis focuses on multi scale simulations heterogeneous catalysis reactions of polyols on platinum (111) in aqueous phase. This work is about lignocellulosic biomass valorisation. The reaction networks raising from these materials are extremely large and complex. Also, the properties of the molecules forming this biomass make aqueous conditions mandatory. Ab initio methods as we know them forbids us to treat entire networks at the finest calculation level, the computational cost would be way beyond feasibility. Changing the simulation scale can tackle this problem. Thus, we developed a group additivity model assessing for thermochemical properties of polyols at a platinum (111) surface under aqueous conditions, with a topology as the only input. This model was built upon a density functional theory set. Kinetics of reactions was also covered, and the difference in terms of impact was investigated between implicit and explicit micro solvation models, in order to predict reaction barriers. The two models might be used together in order to feed a micro kinetic simulation, allowing a drastic decrease of reaction networks complexity. Finally, the influence on reactivity and selectivity, of hydroxyl groups on butanediol isomers was investigated.
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Benjamin Schweitzer. Modélisation d’effets de solvant pour des réseaux réactionnels étendus de la biomasse en catalyse hétérogène. Chimie théorique et/ou physique. Université de Lyon, 2018. Français. ⟨NNT : 2018LYSEN019⟩. ⟨tel-02491144⟩

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