First-Principles Thermodynamics of Hydrogen Absorption in Binary C15 Laves Phases.

ABSTRACT: Intermetallic compounds are attractive candidates for hydrogen storage applications. This study investigates the thermodynamics of hydrogen absorption in binary AB₂ Laves phases with the C15 crystal structure. First-principles calculations, cluster expansion models, and statistical mechanics simulations are employed to determine the pressure-composition isotherms for two prototypical Laves phases: ZrMo₂ and ZrV₂. Our calculations show that ZrMo₂ accommodates hydrogen exclusively within A₂B₂ coordinated tetrahedral sites. In contrast, ZrV₂ accommodates hydrogen over both A₂B₂ and AB₃ coordinated tetrahedral sites. Finite-temperature simulations reveal that hydrogen atoms can occupy

SUBMITTER: Paetsch CA 

PROVIDER: S-EPMC12854679 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature