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

Data set from Role of hydride ion within Ru/LaScSi and Ru/CeTiGe catalysts for NH3 synthesis: A combination of DFT and experimental nitrogen isotopic exchange studies - Publication : Croisé C., Alabd K., Villesuzanne A., Can F., Courtois X., Gaudin E., Tencé S. and Bion N. 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 Communication 2023 vol.179, p.106689 (11 p.). HAL : Hal-04123769 Dataset production context : 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. For more information see the article.