Mr. Keabetsoe Manosa study investigates the hydrogen-storage potential of AB₂-type cluster systems based on Magnesium–Titanium (Mg–Ti) and Magnesium–Nickel (Mg–Ni), focusing on their economic feasibility, effectiveness, safety profile, and proximity to optimal thermodynamic and physicochemical conditions for maximum hydrogen retention. The research evaluates key material parameters including enthalpy of formation, activation energy, hydride stability, charge distribution, atomic radii compatibility, and lattice behavior under varying temperature–pressure conditions. Comparative computational analyses reveal how alloying magnesium with transition metals enhances hydrogen diffusion pathways, reduces desorption barriers, and influences reversible storage capacity. The Mg–Ti system is examined for its lightweight composition, favorable thermodynamic window, and potential cost efficiency, while the Mg–Ni system is assessed for catalytic enhancement, structural robustness, and effective hydrogen absorption–desorption kinetics. The study integrates principles of materials thermodynamics, solid-state chemistry, and cluster theory to determine which system aligns more closely with optimal storage metrics required for scalable applications in clean-energy technologies. Overall, the analysis provides insight into the tunability of Mg-based alloys, highlighting their comparative strengths and limitations in meeting industrial hydrogen-storage demands and contributing to the broader pursuit of high-performance, safe, and economically viable energy-storage materials.