Ziemba, Marc ; Stark, Danny ; Hess, Christian (2024)
Combined DFT and Operando Spectroscopic Study of the Water-Gas Shift Reaction over Ceria-Based Catalysts: The Role of the Noble Metal and Ceria Faceting.
In: Chemistry Proceedings, 2020, 2 (1)
doi: 10.26083/tuprints-00026940
Artikel, Zweitveröffentlichung, Verlagsversion
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Kurzbeschreibung (Abstract)
Ceria loaded with noble metals (Cu, Au) is a highly active material for the low-temperature water-gas shift reaction (LT-WGSR), but nevertheless details of the metal support interaction as well as the role of the ceria surface termination and the metal loading are still unclear. Using operando Raman and UV/Vis spectroscopy combined with theoretical density functional theory (DFT) calculations, we aim at a molecular-level understanding of LT-WGSR catalysts. In particular, by using this combined approach, we are able to draw conclusions about the reducibility state of the ceria support during reaction conditions. Our results show that the defect formation energy of the support does not play a major role for the WGSR, but rather other reaction steps such as the dissociation of water or the desorption of CO₂.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2024 |
| Autor(en): | Ziemba, Marc ; Stark, Danny ; Hess, Christian |
| Art des Eintrags: | Zweitveröffentlichung |
| Titel: | Combined DFT and Operando Spectroscopic Study of the Water-Gas Shift Reaction over Ceria-Based Catalysts: The Role of the Noble Metal and Ceria Faceting |
| Sprache: | Englisch |
| Publikationsjahr: | 23 April 2024 |
| Ort: | Darmstadt |
| Publikationsdatum der Erstveröffentlichung: | 2020 |
| Ort der Erstveröffentlichung: | Basel, Switzerland |
| Verlag: | MDPI |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Chemistry Proceedings |
| Jahrgang/Volume einer Zeitschrift: | 2 |
| (Heft-)Nummer: | 1 |
| Buchtitel: | The 1st International Electronic Conference on Catalysis Sciences |
| Kollation: | 5 Seiten |
| DOI: | 10.26083/tuprints-00026940 |
| URL / URN: | https://tuprints.ulb.tu-darmstadt.de/26940 |
| Zugehörige Links: | |
| Herkunft: | Zweitveröffentlichungsservice |
| Kurzbeschreibung (Abstract): | Ceria loaded with noble metals (Cu, Au) is a highly active material for the low-temperature water-gas shift reaction (LT-WGSR), but nevertheless details of the metal support interaction as well as the role of the ceria surface termination and the metal loading are still unclear. Using operando Raman and UV/Vis spectroscopy combined with theoretical density functional theory (DFT) calculations, we aim at a molecular-level understanding of LT-WGSR catalysts. In particular, by using this combined approach, we are able to draw conclusions about the reducibility state of the ceria support during reaction conditions. Our results show that the defect formation energy of the support does not play a major role for the WGSR, but rather other reaction steps such as the dissociation of water or the desorption of CO₂. |
| Freie Schlagworte: | ceria, supported metals, surface termination, water-gas shift, operando spectroscopy, density functional theory |
| Status: | Verlagsversion |
| URN: | urn:nbn:de:tuda-tuprints-269403 |
| Zusätzliche Informationen: | Presented at the 1st International Electronic Conference on Catalysis Sciences, 10–30 November 2020; Available online: https://eccs2020.sciforum.net |
| Sachgruppe der Dewey Dezimalklassifikatin (DDC): | 500 Naturwissenschaften und Mathematik > 540 Chemie |
| Fachbereich(e)/-gebiet(e): | 07 Fachbereich Chemie 07 Fachbereich Chemie > Eduard Zintl-Institut 07 Fachbereich Chemie > Eduard Zintl-Institut > Fachgebiet Physikalische Chemie Zentrale Einrichtungen Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) > Hochleistungsrechner |
| Hinterlegungsdatum: | 23 Apr 2024 08:09 |
| Letzte Änderung: | 24 Apr 2024 09:56 |
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- Combined DFT and Operando Spectroscopic Study of the Water-Gas Shift Reaction over Ceria-Based Catalysts: The Role of the Noble Metal and Ceria Faceting. (deposited 23 Apr 2024 08:09) [Gegenwärtig angezeigt]
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