Theoretical study of heterofullerene-linked metal–organic framework with lithium doping for CO2 capture and separation from CO2/CH4 and CO2/H2 mixtures

Abstract

Abstract Carbon dioxide (CO2) has serious impact on environment as a kind of greenhouse gas, and it is necessary to find novel nanomaterials for efficient CO2 capture and separation from other gases. To enhance the adsorption surface area and interaction energy for CO2 capture, new frameworks originating from metal–organic framework (MOF) were proposed by using heterofullerene (C48B12) as linker with and without lithium doping (C48B12-MOF-Li, C48B12-MOF) based on density functional theory calculations and first-principles molecular dynamics simulations. By grand canonical Monte Carlo simulations, we explored the separation of CO2/CH4 and CO2/H2 with different mixing ratios, and the adsorption capacity of CO2 at low pressure. Because of the introduction of metal sites, the Li-modified framework (C48B12-MOF-Li) exhibits an extraordinary improvement both in CO2 capture and in selectivity of CO2/CH4 and CO2/H2 separation. The results suggest that C48B12-MOF-Li is potential for CO2 capture and separation from CO2/CH4 and CO2/H2.