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

hal.structure.identifierInstitut de chimie des milieux et matériaux de Poitiers [UMR 7285] [IC2MP [Poitiers]]
dc.contributor.authorCROISÉ, Charlotte
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorALABD, Khaled
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorVILLESUZANNE, Antoine
hal.structure.identifierInstitut de chimie des milieux et matériaux de Poitiers [UMR 7285] [IC2MP [Poitiers]]
dc.contributor.authorCAN, Fabien
hal.structure.identifierInstitut de chimie des milieux et matériaux de Poitiers [UMR 7285] [IC2MP [Poitiers]]
dc.contributor.authorCOURTOIS, Xavier
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorGAUDIN, Etienne
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorTENCÉ, Sophie
hal.structure.identifierInstitut de chimie des milieux et matériaux de Poitiers [UMR 7285] [IC2MP [Poitiers]]
dc.contributor.authorBION, Nicolas
dc.date.issued2023
dc.identifier.issn1566-7367
dc.description.abstractEnThe 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.
dc.description.sponsorshipPoitiers Graduate School on physico-chemical properties of INTerfaces for AeRonautic, Energy and Environment - ANR-18-EURE-0010
dc.description.sponsorshipElectrures intermétalliques : De nouveaux matériaux pour la synthèse catalytique de l'ammoniac - ANR-19-CE07-0023
dc.language.isoen
dc.publisherElsevier
dc.subject.enAmmonia synthesis
dc.subject.enIntermetallic
dc.subject.enRuthenium
dc.subject.enElectride
dc.subject.enIsotopic exchange
dc.subject.enDFT
dc.title.enRole of hydride ion within Ru/LaScSi and Ru/CeTiGe catalysts for NH3 synthesis: A combination of DFT and experimental nitrogen isotopic exchange studies
dc.typeArticle de revue
dc.identifier.doi10.1016/j.catcom.2023.106689
dc.subject.halChimie/Catalyse
dc.subject.halChimie/Chimie théorique et/ou physique
bordeaux.journalCatalysis Communications
bordeaux.page106689
bordeaux.volume179
bordeaux.peerReviewedoui
hal.identifierhal-04123769
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-04123769v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Catalysis%20Communications&rft.date=2023&rft.volume=179&rft.spage=106689&rft.epage=106689&rft.eissn=1566-7367&rft.issn=1566-7367&rft.au=CROIS%C3%89,%20Charlotte&ALABD,%20Khaled&VILLESUZANNE,%20Antoine&CAN,%20Fabien&COURTOIS,%20Xavier&rft.genre=article


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