The Fate of the Formic Acid Proton on the Anatase TiO2(101) Surface - Archive ouverte HAL
Article Dans Une Revue Angewandte Chemie International Edition Année : 2024

The Fate of the Formic Acid Proton on the Anatase TiO2(101) Surface

Résumé

As a prototype adsorption reaction of gas Brønsted acid on oxides, we study the adsorption of formic acid on anatase. We perform infrared spectroscopy measurements of adsorbed HCOOH and HCOOD on TiO2 nanopowders, from 13 K up to room temperature in an ultra‐high vacuum chamber. We assign the IR signals via computed spectra from nuclear quantum dynamics simulations using our divide‐and‐conquer semiclassical ab initio molecular dynamics method. The acid proton forms an extraordinarily short and strong hydrogen bond with the surface oxygen. The strength of this hydrogen bond, that compares to H bonds in ice at high pressures, is at the root of a substantial redshift with respect to the typical free OH stretching frequency, which eludes its straightforward detection.

Domaines

Chimie
Fichier non déposé

Dates et versions

hal-04705874 , version 1 (23-09-2024)

Identifiants

Citer

Erika Fallacara, Fabio Finocchi, Marco Cazzaniga, Stéphane Chenot, Slavica Stankic, et al.. The Fate of the Formic Acid Proton on the Anatase TiO2(101) Surface. Angewandte Chemie International Edition, 2024, ⟨10.1002/anie.202409523⟩. ⟨hal-04705874⟩
8 Consultations
0 Téléchargements

Altmetric

Partager

More