Adsorption and Diffusion of CH4, CO2, N2O and SO2 gases on MOF-5: Molecular Dynamics Study

An understanding of gas adsorption in nano-scale porous media is crucial for many industrial applications. Metal-organic framework (MOF) materials are nanoporous crystals that have attracted intense interest in the fields of adsorption. In this study, we carried out molecular dynamics (MD) simulations on the gas adsorption mechanism in MOF-5 at a temperature of 300 K for various gases, including CH4, CO2, N2O and SO2. The results show that CH4 and SO2 have more tendency to adsorbed on MOF-5. The higher mobility and stronger interaction lead to CH4 has the highest rate of adsorption in MOF-5. Despite the SO2 self-diffusion coefficient is smaller than other gases, the strong interaction between this gas and MOF-5 lead to increase the rate of adsorption. Atomic RDF between investigated gases and MOF-5 binding sites indicates that SO2 atoms have strong integrations with all of binding site and also show that organic linker has an important role in absorption of all gases