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Etude par DFT de photocatalyseurs pour des applications en photodissociation de l'eau

Abstract : In a society struggling to waive the use of fossil fuels, hydrogen production from water by solar photocatalysis is a alternative chemists have to consider. Setting up of this solutions asks to tackle two major issues : increase solar energy conversion by developing new semiconductors, and enhance the surface reactivity by developing efficient cocatalysts.First, DFT \emph{ab initio} calculations were carried out on a new family of semiconductor materials. Different key properties were computed and compared to experimental values. We showed that for a same material family, absorption can be controlled by changing the composition.Then, we focused on Oxygen Evolution Reaction (OER). For this reaction oxyhydroxides catalysts and their derivatives seem promising as both efficient and containing earth-abundant elements, but the understanding of its mechanism still remains unclear. On CoOOH model compound, we realised an extended analysis by a comprehensive study of intermediates and by explicit modelling of electrochemical potential. Our studies showed that taking into account several reactive sites is necessary to determine the OER mechanism on these catalysts' surface.Last, a preliminary study of biomass use was carried, in order to combine its valorization along with hydrogen production. The case of glycerol photoreforming is considered.
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Submitted on : Tuesday, October 8, 2019 - 3:11:10 PM
Last modification on : Thursday, March 5, 2020 - 3:26:50 PM


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  • HAL Id : tel-02308459, version 1


Antton Curutchet. Etude par DFT de photocatalyseurs pour des applications en photodissociation de l'eau. Chimie théorique et/ou physique. Université de Lyon, 2019. Français. ⟨NNT : 2019LYSEN010⟩. ⟨tel-02308459⟩



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