The Fate of the Formic Acid Proton on the Anatase TiO2(101) Surface.
Angew Chem Int Ed Engl
; : e202409523, 2024 Jul 30.
Article
in En
| MEDLINE
| ID: mdl-39077986
ABSTRACT
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.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Angew Chem Int Ed Engl
Year:
2024
Document type:
Article
Affiliation country:
Francia
Country of publication:
Alemania