Theoretical Insights into CO2 Adsorption by MoS2 Nanomaterials

Abstract

The properties of MoS2-based nanomaterials regarding gaseous CO2 are studied using a theoretical approach considering quantum chemistry and classical molecular dynamics methods. Geometries for one-dimensional (nanotubes) and two-dimensional (nanosheets) materials were explored, as well as cylindrical nanopores. A large trend of CO2 molecules to be adsorbed at nanomaterial interfaces was inferred as quantified by interaction energies. Adsorption layers developed are on the studied surfaces, and fast confinement in the studied cylindrical geometries was inferred. Diffusion through cylindrical pores was shown to be largely dependent on pore diameters, with small pores hindering diffusion, whereas the increase of pore sizes allows a fast diffusion through well-defined diffusion channels. The reported results provide a detailed picture of the nanoscopic mechanisms of CO2–MoS2 interactions, showing the promising properties of these nanomaterials for CO2-capturing purposes.