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.