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

As an electronic specialty gas, nitrogen trifluoride (NF3) has been widely used in the semiconductor, photovoltaic, and display industries. However, NF3 in industrial settings is typically mixed with CF4, and the distillation method commonly used for their separation consumes significant energy. Herein, we propose a novel NF3 nanoadsorber featuring relatively proximal unsaturated metal sites. The potential field overlap between the two unsaturated metal centers creates an NF3-affinitive environment. The adsorption mechanism of NF3 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 NF3 nanotrap possesses the highest adsorption capacity and excellent NF3/CF4 selectivity among the physically adsorptive materials reported to date. This work presents a novel solution for the separation and purification of NF3, contributing to the field of gas separation technology.