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

Understanding the adsorption behavior of molecular hydrogen (H) on solid surfaces is essential for a variety of technological applications, including hydrogen storage and catalysis. We examined the adsorption of H (∼2800 configurations) molecules on the surface of fullerene (C) using a combined approach of density functional theory (DFT) and molecular dynamics (MD) simulations with an improved Lennard-Jones (ILJ) potential force field. First, we determined the adsorption energies and geometries of H on the C surface using DFT calculations. Calculations of the electronic structure help elucidate underlying mechanisms administrating the adsorption process by revealing how H molecules interact with the C surface. In addition, molecular dynamics simulations were performed to examine the dynamic behavior of H molecules on the C surface. We accurately depicted the intermolecular interactions between H and C, as well as the collective behavior of adsorbed H molecules, using an ILJ potential force field. Our findings indicate that H molecules exhibit robust physisorption on the C surface, forming stable adsorption structures with favorable adsorption energies. Calculated adsorption energies and binding sites are useful for designing efficient hydrogen storage materials and comprehending the nature of hydrogen's interactions with carbon-based nanostructures. This research provides a comprehensive understanding of H adsorption on the C 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.