Porous MOF‐205 with multiple modifications for efficiently storing hydrogen and methane as well as separating carbon dioxide from hydrogen and methane

In this work, quantum mechanical calculations and grand canonical Monte Carlo simulations were performed to study H2 and CH4 uptakes as well as CO2 separation from CH4 or H2 in MOF-205 with different modification approaches. Upon C48B12 impregnation and Li decoration, B-doped MOF-205 shows remarkably improved gas adsorption and separation performances. Under ambient condition, both H2 and CH4 storage capacities in the modified materials meet the targets set by the US Department of Energy. Moreover, Li doping greatly increases the separation selectivity of CO2 in CO2/CH4 and CO2/H2 mixtures. This multiple modifications strategy opens the door to the production of porous nanomaterials with higher gaseous adsorption and separation capabilities.