A theoretical study on the adsorption of acid gases by boron nitride-based nanomaterials

摘要

The properties of boron nitride-based nanomaterials that are studied on the purpose of acid gas capture were studied by a theoretically approach via both quantum chemistry and classical molecular dynamics methods. Three gases, CO2, H2S and SO2, were studied and they were considered in contact with 1D (nanotubes), 2D (nanosheets) and 3D (fulburenes) boron nitride-based nanomaterials. The mechanisms of adsorption on each type of material for each configuration were analysed together with additional effects such as the presence of nanopores, nanopores functionalization and metal doping. The reported results confirm the suitability of these nanomaterials for the adsorption of acid gases and provide molecular-level basis for the understanding of the surface properties regarding acid capturing purposes.