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.identifier | Institut de chimie des milieux et matériaux de Poitiers [UMR 7285] [IC2MP [Poitiers]] | |
| dc.contributor.author | CROISÉ, Charlotte | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | ALABD, Khaled | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | VILLESUZANNE, Antoine | |
| hal.structure.identifier | Institut de chimie des milieux et matériaux de Poitiers [UMR 7285] [IC2MP [Poitiers]] | |
| dc.contributor.author | CAN, Fabien | |
| hal.structure.identifier | Institut de chimie des milieux et matériaux de Poitiers [UMR 7285] [IC2MP [Poitiers]] | |
| dc.contributor.author | COURTOIS, Xavier | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | GAUDIN, Etienne | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | TENCÉ, Sophie | |
| hal.structure.identifier | Institut de chimie des milieux et matériaux de Poitiers [UMR 7285] [IC2MP [Poitiers]] | |
| dc.contributor.author | BION, Nicolas | |
| dc.date.issued | 2023 | |
| dc.identifier.issn | 1566-7367 | |
| dc.description.abstractEn | 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. | |
| dc.description.sponsorship | Poitiers Graduate School on physico-chemical properties of INTerfaces for AeRonautic, Energy and Environment - ANR-18-EURE-0010 | |
| dc.description.sponsorship | Electrures intermétalliques : De nouveaux matériaux pour la synthèse catalytique de l'ammoniac - ANR-19-CE07-0023 | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | Ammonia synthesis | |
| dc.subject.en | Intermetallic | |
| dc.subject.en | Ruthenium | |
| dc.subject.en | Electride | |
| dc.subject.en | Isotopic exchange | |
| dc.subject.en | DFT | |
| dc.title.en | Role of hydride ion within Ru/LaScSi and Ru/CeTiGe catalysts for NH3 synthesis: A combination of DFT and experimental nitrogen isotopic exchange studies | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.catcom.2023.106689 | |
| dc.subject.hal | Chimie/Catalyse | |
| dc.subject.hal | Chimie/Chimie théorique et/ou physique | |
| bordeaux.journal | Catalysis Communications | |
| bordeaux.page | 106689 | |
| bordeaux.volume | 179 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-04123769 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-04123769v1 | |
| bordeaux.COinS | ctx_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 |
Fichier(s) constituant ce document
| Fichiers | Taille | Format | Vue |
|---|---|---|---|
|
Il n'y a pas de fichiers associés à ce document. |
|||