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

Abstract

A novel NbO-type MOF is reported based on a palladated organic linker, showing a remarkable gravimetric and volumetric CO₂ uptake, reaching 201.8 cm³ g⁻¹ (9.0 mmol g⁻¹, 39.7 wt%) and 187.8 cm³ 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.