Adsorption of molecular hydrogen (H 2 ) on a fullerene (C 60 ) surface: insights from density functional theory and molecular dynamics simulation

surface by combining the theoretical framework of DFT calculations with the dynamical perspective of MD simulations. The outcomes of the present research provide new insights into the fields of hydrogen storage and carbon-based nanomaterials, facilitating the development of efficient hydrogen storage systems and advancing the use of molecular hydrogen in a variety of applications.