A Computational Study of the Effect of Adsorbed Nickel on the Hydrogen Storage Capacity in the Solid State on the Surface of Molybdenum Disulfide

Hydrogen is a promising renewable energy carrier, but its safe storage remains a major challenge, particularly in achieving acceptable volumetric density. Recent research has explored solid compound storage methods. This study investigates the adsorption of nine hydrogen (H₂) molecules on a nickel-adsorbed molybdenum disulfide (MoS₂) supercell (3×3×1) using Density Functional Theory (DFT) and the CASTEP program. Geometry optimization was used to describe the system's exchange-correlation energy. Results showed that the hydrogen molecules, with binding energies between 0.28 eV and 0.73 eV, were adsorbed on the surface with a total adsorption energy of 3.4 eV. These binding energies suggest that hydrogen can be released through simple heating, indicating potential for practical storage applications.