A new lattice gas model has been developed, describing the hydrogen storage in hydride-forming materials. This model is based on the mean-field theory and Bragg-Williams approximation. To describe first-order phase transitions and two-phase coexistence regions, a binary alloy approach has been adopted. A complete set of equations describing pressure-composition isotherms and equilibrium electrode potential curves of hydride forming materials in both solid-solution and two-phase coexistence regions has been set up. The proposed model defines both the equilibrium pressure and equilibrium potential as explicit functions of the normalized hydrogen concentration, using eight physically well-defined parameters. Gibbs free energies, entropies, and phase diagrams of both model (LaNiyCu1.0) and commercial, MischMetal-based, AB5-type materials at different compositions and temperatures have been simulated. Good agreement between experimental and theoretical results for the pressure-composition isotherms obtained in the gas phase and the equilibrium potential curves measured in electrochemical environment has been found in all cases.
Ledovskikh, A., Danilov, D., Rey, W. J. J., & Notten, P. H. L. (2006). Modeling of hydrogen storage in hydride-forming materials : statistical thermodynamics. Physical Review B, 73(1), 014106-1/12. . https://doi.org/10.1103/PhysRevB.73.014106