Résumé:
Hydrogen storage is a major challenge in developing clean energy technologies, leading to growing interest in two-dimensional (2D) materials due to their unique structural and electronic properties. This work presents a theoretical study of hydrogen molecule adsorption on molybdenum diselenide (MoSe2), a material from the transition metal dichalcogenide (TMD) family. We used density functional theory (DFT) as implemented in the open-source Quantum ESPRESSO code. Calculations were performed using a norm-conserving pseudopotential in two steps : first, studying the pure MoSe2 surface, and then examining the structure modified by atomic decoration through substituting a Selenium atom with a copper (Cu) atom. This approach aims to enhance the material’s adsorption capacity by generating new, more reactive active sites. The results show that metallic decoration significantly improves the adsorption behavior, reaching conditions close to the ideal range for reversible storage. This highlights the potential of modified MoSe2 as a promising candidate for solid-state hydrogen storage applications.
