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.