B40 fullerene: An efficient material for CO2 capture, storage and separation

Abstract

Novel nanomaterials are promising for capture, storage and separation of CO2. By density functional calculations, we find that the newly discovered B40 fullerene is a suitable candidate. CO2 forms stable chemisorptions with B40 on specific sites, which is validated by the high adsorption energy, large charge transfer, and kinetic feasibility for B40(CO2) complexes. Due to the strong chemisorption, B40 shows high adsorption capacity for CO2 (up to 13.87 mmol/g). In addition, B40 shows good selectivity for CO2 and is efficient in separating it from gas mixtures like CO2/N2, CO2/H2, and CO2/CH4.