Adsorption of molecular hydrogen (H2) on a fullerene (C60) surface: insights from density functional theory and molecular dynamics simulation

Abstract

Understanding the adsorption behavior of molecular hydrogen (H₂) on solid surfaces is essential for a variety of technological applications, including hydrogen storage and catalysis. We examined the adsorption of H₂ (∼2800 configurations) molecules on the surface of fullerene (C₆₀) 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 H₂ on the C₆₀ surface using DFT calculations. Calculations of the electronic structure help elucidate underlying mechanisms administrating the adsorption process by revealing how H₂ molecules interact with the C₆₀ surface. In addition, molecular dynamics simulations were performed to examine the dynamic behavior of H₂ molecules on the C₆₀ surface. We accurately depicted the intermolecular interactions between H₂ and C₆₀, as well as the collective behavior of adsorbed H₂ molecules, using an ILJ potential force field. Our findings indicate that H₂ molecules exhibit robust physisorption on the C₆₀ 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 H₂ adsorption on the C₆₀ 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.