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.
Fotso et al. (Wed,) studied this question.