Amino‐functionalized bimetallic MOFs with ultrahigh CF 4 / N 2 selectivity for efficient greenhouse gas separation

Abstract The separation of CF 4 from N 2 is crucial yet challenging and energy‐intensive in the semiconductor industry. In this work, two isoreticular metal–organic frameworks (MOFs), CuIn(ina) 4 and CuIn(3‐ain) 4 , were synthesized for CF 4 /N 2 separation. Notably, CuIn(3‐ain) 4 exhibits a high CF 4 adsorption capacity of 1.99 mmol/g at 1 bar, which is approximately fourfold higher than that of CuIn(ina) 4 (0.49 mmol/g under identical conditions). Moreover, CuIn(3‐ain) 4 shows ultrahigh CF 4 /N 2 selectivity of 29.4, nearly 25 times higher than CuIn(ina) 4 . Grand Canonical Monte Carlo (GCMC) simulations demonstrate that the introduction of amino groups plays a crucial role in enhancing the CF 4 uptake and CF 4 /N 2 adsorption selectivity of CuIn(3‐ain) 4 . Considering the good water stability and regeneration, CuIn(ina) 4 exhibits strong potential for the separation of CF 4 /N 2 mixtures.