DFT investigation of xenon clathrate hydrates: Thermodynamic properties and structural insights
The structural, energetic, and thermodynamic properties of xenon (Xe) clathrate hydrate were investigated in this study using density functional theory with PBE, vdW-DF2, and revPBE-D3(0) exchange–correlation functionals. Among these functionals, the dispersion-corrected revPBE-D3(0) functional reproduces the experimental lattice parameters and bulk moduli with excellent accuracy. Moreover, this functional provides the best overall agreement with experiments, correctly predicting the stability range up to 2.6 GPa. Quasi-harmonic approximation (QHA) calculations yield thermal expansion and elastic properties consistent with available data. The combination of revPBE-D3(0) and QHA thus offers a robust framework for describing noble-gas hydrates.
Authors
- Sylvain Picaud (ORCID: https://orcid.org/0000-0003-1277-6466)
- Antoine Patt (ORCID: https://orcid.org/0000-0002-5672-7677)
- L. Martin-Gondre (ORCID: https://orcid.org/0000-0003-4146-6547)
- Victoire Meko-Fotso (ORCID: https://orcid.org/0000-0001-8327-504X)
- Arnaud Desmedt
Institutions
- Centre National de la Recherche Scientifique (FR)
- Université de Bordeaux (FR)
- Commissariat à l'Énergie Atomique et aux Énergies Alternatives (FR)
- Institut des Sciences Moléculaires (FR)
- Laboratoire Léon Brillouin (FR)
- Institut UTINAM (FR)
- Donostia International Physics Center (ES)
Publication Details
- Journal
- Computational Materials Science
- Published
- 2026-04-22
- DOI
- https://doi.org/10.1016/j.commatsci.2026.114728
- Primary Topic
- Methane Hydrates and Related Phenomena
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Agence Nationale de la Recherche
- Federación Española de Enfermedades Raras