Quantum Calculations of Hydrogen Absorption and Diffusivity in Bulk CeO₂.

ABSTRACT: CeO₂ (ceria) is an attractive material for heterogeneous catalysis applications involving hydrogen due to its favorable redox activity combined with its relative impermeability to hydrogen ions and molecules. However, to date, many bulk ceria/hydrogen properties remain unresolved in part due to a scarcity of experimental data combined with quantum calculation results that vary according to the approach used. In this regard, we have conducted a series of density functional theory (DFT) calculations utilizing generalized gradient (GGA), metaGGA, and hybrid functionals as well as several corrections for electronic correlations, applied to a number of properties regarding hydrogen in bulk stoichiometric CeO₂. Our calculations place reasonable bounds on the lattice constan

SUBMITTER: Stimac JC 

PROVIDER: S-EPMC11966259 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature