Exceptional gravimetric and volumetric CO2 uptake in a palladated NbO-type MOF utilizing cooperative acidic and basic, metal-CO2 interactions

A novel NbO-type MOF is reported based on a palladated organic linker, showing a remarkable gravimetric and volumetric CO2 uptake, reaching 201.8 cm(3) g(-1) (9.0 mmol g(-1), 39.7 wt%) and 187.8 cm(3) cm(-3) at 273 K and 1 bar, respectively. Accurate theoretical calculations revealed that the exceptional CO2 uptake is due to the combination of Lewis base Pd(II)-CO2 (24.3 kJ mol(-1)) and Lewis acid Cu(II)-CO2 (30.3 kJ mol(-1)) interactions, as well as synergistic pore size effects.