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.
2023
127
1
437
449
https://pubs.acs.org/doi/10.1021/acs.jpcc.2c07489
NOx, titania, FT-IR spectroscopy, N2O, ab initio molecular dynamics
Mino, Lorenzo; Cazzaniga, Marco; Moriggi, Francesco; Ceotto, Michele
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2318/1903633
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