Water Adsorption on MgO Surfaces: A Vibrational Analysis - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Crystals Année : 2023

Water Adsorption on MgO Surfaces: A Vibrational Analysis

Résumé

Using DFT calculations, we have considered different adsorption configurations of water molecules on MgO surfaces. In some cases, we have observed a chemical reaction between water and the surface, with the formation of hydroxyl groups. We have systematically compared the calculated Raman spectra of the final optimized structures with the measured spectra from MgO nanoparticles. Our results confirm the high reactivity of MgO surfaces with water. Some obtained structures can be considered precursors for the transformation of MgO into Mg(OH)2. We suggest that some of them could be identified using Raman spectroscopy. Our study confirms the high potentiality of Raman spectroscopy, associated with numerical calculations, for the study of chemical reactivity of nanoparticles.
Fichier principal
Vignette du fichier
crystals-13-01153.pdf (2.29 Mo) Télécharger le fichier
Origine : Fichiers éditeurs autorisés sur une archive ouverte

Dates et versions

hal-04170301 , version 1 (25-07-2023)

Identifiants

Citer

Maria Dekermenjian, Alexandre Merlen, Andreas Ruediger, Michel Rérat. Water Adsorption on MgO Surfaces: A Vibrational Analysis. Crystals, 2023, 13 (8), pp.1153. ⟨10.3390/cryst13081153⟩. ⟨hal-04170301⟩
29 Consultations
60 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More