Metal–Organic Framework-Based NF₃ Nanotrap for the Separation of NF₃ and CF₄

As an electronic specialty gas, nitrogen trifluoride (NF 3 ) has been widely used in the semiconductor, photovoltaic, and display industries. However, NF 3 in industrial settings is typically mixed with CF 4, and the distillation method commonly used for their separation consumes significant energy. Herein, we propose a novel NF 3 nanoadsorber featuring relatively proximal unsaturated metal sites. The potential field overlap between the two unsaturated metal centers creates an NF 3 -affinitive environment. The adsorption mechanism of NF 3 molecules in the metal–organic frameworks (MOFs) was investigated through density functional theory (DFT) optimization. The results from ideal adsorbed solution theory (IAST) calculations and breakthrough experiments reveal that the MOF-based NF 3 nanotrap possesses the highest adsorption capacity and excellent NF 3 /CF 4 selectivity among the physically adsorptive materials reported to date. This work presents a novel solution for the separation and purification of NF 3, contributing to the field of gas separation technology.