Molecular Dynamics Simulation study of Adsorption and Diffusion of CH4 and CO2 gases on HUKST-1

Metal-organic frameworks (MOFs) are thought to be a set of promising gas storage materials; however, little is known about the interactions between gas molecules and pore walls as well as the diffusivities of gas in MOFs. In this work, we performed a molecular simulation study on the adsorption and diffusion of CH4 and CO2 on HUKST-1 to provide insight into molecular-level details of the underlying mechanisms. We investigate the adsorption mechanism of CH4 and CO2 on HUKST-1 structure. Results show that CH4 has more diffusion due to higher mobility and stronger interaction with HUKST-1. Atomic RDF between gas and MOF binding sites indicates that the organic linker has an important role in absorption both gases and therefore modification of organic linker can improve the ability of MOFs in gas adsorption.