Understanding NOx chemistry at titania nanoparticle surfaces is important for photocatalytic environmental remediation processes. We focus on this problem and put forward an experimental-computational approach based on vibrational spectroscopy grounds. Temperature-dependent IR experiments of NOx adsorption on shape-engineered nanoparticle (101) anatase surfaces are paired with power spectra obtained from Born- Oppenheimer trajectories. Then, the harmonic versus anharmonic vibrational frequencies of several adsorption scenarios are directly compared with the IR experiments. We conclude that molecules are adsorbed mainly by the N-end side and both the intermolecular interactions between adsorbed molecules and (NO)2 dimer formation are responsible for the main NO adsorption spectroscopic features. We also investigate the spectroscopy and the mechanism of formation on defective anatase surfaces of the long-lived greenhouse gas N2O.
Elucidating NO x Surface Chemistry at the Anatase (101) Surface in TiO2 Nanoparticles
Mino, Lorenzo
First
;
2023-01-01
Abstract
Understanding NOx chemistry at titania nanoparticle surfaces is important for photocatalytic environmental remediation processes. We focus on this problem and put forward an experimental-computational approach based on vibrational spectroscopy grounds. Temperature-dependent IR experiments of NOx adsorption on shape-engineered nanoparticle (101) anatase surfaces are paired with power spectra obtained from Born- Oppenheimer trajectories. Then, the harmonic versus anharmonic vibrational frequencies of several adsorption scenarios are directly compared with the IR experiments. We conclude that molecules are adsorbed mainly by the N-end side and both the intermolecular interactions between adsorbed molecules and (NO)2 dimer formation are responsible for the main NO adsorption spectroscopic features. We also investigate the spectroscopy and the mechanism of formation on defective anatase surfaces of the long-lived greenhouse gas N2O.File | Dimensione | Formato | |
---|---|---|---|
Elucidating NOx Surface Chemistry at the Anatase (101) Surface in TiO2 Nanoparticles.pdf
Accesso aperto
Descrizione: PDF editoriale licenza CC BY 4.0
Tipo di file:
PDF EDITORIALE
Dimensione
6.36 MB
Formato
Adobe PDF
|
6.36 MB | Adobe PDF | Visualizza/Apri |
TiO2 NOx_IR-DFT_JPCC_OA.pdf
Accesso aperto
Descrizione: Versione Open Access
Tipo di file:
POSTPRINT (VERSIONE FINALE DELL’AUTORE)
Dimensione
1.15 MB
Formato
Adobe PDF
|
1.15 MB | Adobe PDF | Visualizza/Apri |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.