Theoretical Design of MOFs and PSA Process for Efficient Separation of CF<sub>4</sub>/NF<sub>3</sub>
Minhua Zhang, Lin Liu, Qinghua Li, Hao Gong, Yifei Chen
Abstract
Nitrogen trifluoride (NF 3 ) is a kind of electronic specialty gas used as an etchant for the production of semiconductor chips. However, trace amounts of CF 4 impurities in the NF 3 product have seriously limited its application. In this work, high-throughput calculations were used to efficiently screen the metal–organic frameworks (MOFs) with excellent CF 4 -selective adsorption performance based on the 796 MOFs from the CoRE MOF database and 10 top-performing materials were identified, in which JUCXEK stands out with the highest CF 4 selectivity of 50.15. We designed JUCXEK material by changing the metal sites, and Zr-JUCXEK was found to be the most promising material used in industry. The pressure swing adsorption (PSA) process simulation using Zr-JUCXEK as the adsorbent was further designed to verify its industrial values. The CF 4 outlet concentration and NF 3 recovery meet the industrial requirement, indicating that Zr-JUCXEK possesses the ability to remove CF 4 and obtain high-quality NF 3 products.