Surface Speciation of α-Al<sub>2</sub>O<sub>3</sub> (1102) in Contact with Liquid Water
Surface speciation of the (11¯02) α-Al2O3 surface in contact with liquid water has been investigated with DFT-MD simulations. The coupling with theoretical HD-SFG spectroscopy of the aqueous interface has revealed the relative proportions of surface aluminol terminations of μ1OH2+, μ1OH, μ2OH, and μ3OHs that are populating the aqueous top-surface at PZC conditions. In this journey, SFG at the interface with the air has also been utilized and pKs of the aluminols have been revisited. All knowledge thus acquired has allowed us to rationalize the pH-dependency of the HD-SFG signatures of the (11¯02) α-Al2O3 aqueous surface.
Authors
- Simone Pezzotti (ORCID: https://orcid.org/0000-0003-2023-3648)
- Louis Potier
- Álvaro Cimas (ORCID: https://orcid.org/0000-0001-8095-2279)
- Marie‐Pierre Gaigeot (ORCID: https://orcid.org/0000-0002-3409-5824)
Institutions
- Centre National de la Recherche Scientifique (FR)
- Institut Universitaire de France (FR)
- Université Paris-Saclay (FR)
- École Normale Supérieure - PSL (FR)
- Sorbonne Université (FR)
- Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (FR)
- École Normale Supérieure (BI)
- CY Cergy Paris Université (FR)
- Laboratoire Médiations (FR)
Publication Details
- Journal
- The Journal of Physical Chemistry C
- Published
- 2025-03-18
- DOI
- https://doi.org/10.1021/acs.jpcc.4c08714
- Citations
- 3
- Primary Topic
- Iron oxide chemistry and applications
- Type
- article
- Field-Weighted Citation Impact
- 1.09
Funders
- Agence Nationale de la Recherche