Computational exploration of a Zr-carboxylate based metal-organic framework as a membrane material for CO2 capture

A porous Zr-carboxylate based MOF functionalized with two free carboxylic groups on the terephthalate linkers was computationally explored for its membrane-based CO2 capture performances. This material in a pure or in a composite membrane was predicted to outperform Robeson's upper bound for two strategic gas mixtures (CO2/CH4 and CO2/N-2).