Role of hydride ion within Ru/LaScSi and Ru/CeTiGe catalysts for NH3 synthesis: A combination of DFT and experimental nitrogen isotopic exchange studies - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Catalysis Communications Année : 2023

Role of hydride ion within Ru/LaScSi and Ru/CeTiGe catalysts for NH3 synthesis: A combination of DFT and experimental nitrogen isotopic exchange studies

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The design of catalysts active for ammonia synthesis under mild conditions of temperature and pressure is a new grail for its production process based on green hydrogen and intermittent renewable energy sources. Ru/LaScSi and Ru/CeTiGe are investigated with an approach combining DFT calculations and 15N/14N homomolecular exchange experiments. Ru/LaScSi is the most active of both catalysts. It has electride-like properties which are enhanced when partially hydrogenated leading to higher activity in nitrogen equilibration reaction. Ru/CeTiGe, relatively active despite the absence of electride-like character, is proposed to produce NH3 following the associative mechanism with the assistance of absorbed H.
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hal-04123769 , version 1 (09-06-2023)

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Charlotte Croisé, Khaled Alabd, Antoine Villesuzanne, Fabien Can, Xavier Courtois, et al.. Role of hydride ion within Ru/LaScSi and Ru/CeTiGe catalysts for NH3 synthesis: A combination of DFT and experimental nitrogen isotopic exchange studies. Catalysis Communications, 2023, 179, pp.106689. ⟨10.1016/j.catcom.2023.106689⟩. ⟨hal-04123769⟩
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