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Modélisation DFT des propriétés catalytiques de la Cérine utilisée comme matériaux d’interface dans les Piles à Combustible à Oxyde Solide (SOFC)

Abstract : The development of new materials for solid oxide fuel cells (SOFCs) is a challenge to meet current challenges: lowering operating temperature, use of non-precious metals, flexibility of fuel use or resistance to degradation. For these purposes, a dual theoretical and experimental approach has been developed for many years within the I2E team, in order to develop doped cerine-based materials as interface materials to improve the catalytic properties of SOFC. anodes. The experimental approach was implemented to synthesize nanoparticles of pure cerium oxide (rod, cube or octahedron) respectively exposing the surfaces (110), (100) and (111). The results obtained showed that the orientation (100) was the most reactive, followed by the (110), then the (111) least reactive. On the basis of these experimental results, this thesis aims at developing a DFT approach to study the first step of the activation of hydrogen on a pure CeO2 surface, ie for each crystallographic orientation, the adsorption of the molecule on the surface then its dissociation to form hydroxyl groups: geometry and adsorption energy of the molecular and dissociated states, reaction path leading from the adsorption to the dissociation and the corresponding energies of activation. Then calculations will be made to evaluate the effect of a series of dopants (yttrium, gadolinium, samarium) on the mechanism of hydrogen activation and the corresponding activation energies Key words: SOFC, Ceria, hydrogen, DFT.
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Moussa Diawara. Modélisation DFT des propriétés catalytiques de la Cérine utilisée comme matériaux d’interface dans les Piles à Combustible à Oxyde Solide (SOFC). Chimie théorique et/ou physique. Université Paris sciences et lettres; Université des sciences, des techniques et des technologies de Bamako (USTTB), 2019. Français. ⟨NNT : 2019PSLEC029⟩. ⟨tel-03196039⟩

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