Abstract

Intermolecular interactions and adsorption at surfaces are fundamental processes that underpin a great deal of what we observe in nature and impacts what materials we develop for technology. However, adsorption covers a broad range of interactions, from intricate long-range dispersion that manifests from instantaneous electron-electron Coulomb interactions to charge transfer and covalent bonding. Reliably predicting adsorption interactions is therefore an ongoing challenge in computational modelling and my work has typically focused on building insight in adsorbed systems while carefully navigating key approximations and using state-of-the-art methods to provide accurate benchmarking information. I will use molecular hydrogen adsorption on low-dimensional materials to demonstrate how we can take the ‘best of both worlds’ and combine work-horse density functional theory methods with high-accuracy wavefunction based methods to obtain reliable and useful insights for applications such as hydrogen storage. In particular, I will present on the physisorption of hydrogen on graphene, carbon nanotube, and metal decorated graphene, and focus on the physical factors that we find to affect the adsorption energy of hydrogen.