Theoretical Design of MOFs and PSA Process for Efficient Separation of CF4/NF3

Nitrogen trifluoride (NF3) is a kind of electronic specialty gas used as an etchant for the production of semiconductor chips. However, trace amounts of CF4 impurities in the NF3 product have seriously limited its application. In this work, high-throughput calculations were used to efficiently screen the metal-organic frameworks (MOFs) with excellent CF4-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 CF4 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 CF4 outlet concentration and NF3 recovery meet the industrial requirement, indicating that Zr-JUCXEK possesses the ability to remove CF4 and obtain high quality NF3 products.