Elucidating NO _x Surface Chemistry at the Anatase (101) Surface in TiO₂ Nanoparticles.

ABSTRACT: Understanding NO _x 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 NO _x 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.

SUBMITTER: Mino L 

PROVIDER: S-EPMC9841571 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature