Ziemba, Marc ; Schumacher, Leon ; Hess, Christian (2021)
Reduction Behavior of Cubic In2O3 Nanoparticles by Combined Multiple In Situ Spectroscopy and DFT.
In: The Journal of Physical Chemistry Letters, 12 (15)
doi: 10.1021/acs.jpclett.1c00892
Artikel, Bibliographie
Dies ist die neueste Version dieses Eintrags.
Kurzbeschreibung (Abstract)
Indium oxide (In2O3) has emerged as a highly active catalyst for methanol synthesis by CO2 hydrogenation. In this work we elucidate the reduction behavior and oxygen dynamics of cubic In2O3 nanoparticles by in situ Raman and UV–vis spectra in combination with density functional theory (DFT) calculations. We demonstrate that application of UV and visible Raman spectroscopy enables, first, a complete description of the In2O3 vibrational structure fully consistent with theory and, second, the first theoretical identification of the nature of defect-related bands in reduced In2O3. Combining these findings with quasi in situ XPS and in situ UV–vis measurements allows the temperature-dependent structural dynamics of In2O3 to be unraveled. While the surface of a particle is not in equilibrium with its bulk at room temperature, oxygen exchange between the bulk and the surface occurs at elevated temperatures, leading to an oxidation of the surface and an increase in oxygen defects in the bulk. Our results demonstrate the potential of combining different in situ spectroscopic methods with DFT to elucidate the complex redox behavior of In2O3 nanoparticles.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2021 |
| Autor(en): | Ziemba, Marc ; Schumacher, Leon ; Hess, Christian |
| Art des Eintrags: | Bibliographie |
| Titel: | Reduction Behavior of Cubic In2O3 Nanoparticles by Combined Multiple In Situ Spectroscopy and DFT |
| Sprache: | Englisch |
| Publikationsjahr: | 21 April 2021 |
| Ort: | Washington, DC |
| Verlag: | American Chemical Society |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | The Journal of Physical Chemistry Letters |
| Jahrgang/Volume einer Zeitschrift: | 12 |
| (Heft-)Nummer: | 15 |
| DOI: | 10.1021/acs.jpclett.1c00892 |
| Zugehörige Links: | |
| Kurzbeschreibung (Abstract): | Indium oxide (In2O3) has emerged as a highly active catalyst for methanol synthesis by CO2 hydrogenation. In this work we elucidate the reduction behavior and oxygen dynamics of cubic In2O3 nanoparticles by in situ Raman and UV–vis spectra in combination with density functional theory (DFT) calculations. We demonstrate that application of UV and visible Raman spectroscopy enables, first, a complete description of the In2O3 vibrational structure fully consistent with theory and, second, the first theoretical identification of the nature of defect-related bands in reduced In2O3. Combining these findings with quasi in situ XPS and in situ UV–vis measurements allows the temperature-dependent structural dynamics of In2O3 to be unraveled. While the surface of a particle is not in equilibrium with its bulk at room temperature, oxygen exchange between the bulk and the surface occurs at elevated temperatures, leading to an oxidation of the surface and an increase in oxygen defects in the bulk. Our results demonstrate the potential of combining different in situ spectroscopic methods with DFT to elucidate the complex redox behavior of In2O3 nanoparticles. |
| 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: | 05 Mai 2021 06:05 |
| Letzte Änderung: | 12 Dez 2024 11:58 |
| PPN: | 524554498 |
| Export: | |
| Suche nach Titel in: | TUfind oder in Google |
Verfügbare Versionen dieses Eintrags
-
The Reduction Behavior of Cubic In₂O₃ Nanoparticles by Combined Multi-In Situ Spectroscopy and DFT. (deposited 06 Dez 2024 13:13)
- Reduction Behavior of Cubic In2O3 Nanoparticles by Combined Multiple In Situ Spectroscopy and DFT. (deposited 05 Mai 2021 06:05) [Gegenwärtig angezeigt]
 |
Frage zum Eintrag |
Optionen (nur für Redakteure)
 |
Redaktionelle Details anzeigen |
Drucken
Impressum