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

This is the authors' abstract. We don't add key points for this paper.

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.