Assessment of MOF’s Quality: Quantifying Defects Content in Crystalline Porous Materials

A quantitative method for assessment of defects in metal-organic framework (MOF) is presented based on isotherms calculated using Grand Canonical Monte Carlo (GCMC) simulations. Defects in MOFs structures generated during the synthesis and sample preparation can lead to large variations in experimentally measured adsorption isotherms, but are difficult to quantify. We use as a case study of CO2 adsorption on Cu3(BTC)2 MOF (BTC = benzene-1,3,5-tricarboxylic acid) to show that different samples reported in the literature have various proportions of principal pores blocked or side pores blocked, resulting in isotherms with different capacity and affinity towards CO2. The approach presented is easily generalized to other materials, showing that simulation results combined with experimentally measured gas adsorption isotherms can be used to quantitatively identify key defective features of the material.