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

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 highquality NF 3 products.

Non-CO2 greenhouse gas separation using advanced porous materials

“…329 In addition to SF 6 , the high throughput computation of other fluorinated gases was also explored. 330,331…”

High-Throughput Computation Evaluation of Metal–Organic Frameworks for Efficient Perfluorocarbons Recovery

“…Yet, currently reported MOFs mainly suffered from low CF 4 uptake and poor selectivity, especially at low pressure . In this context, high-throughput computational screening has been reported as a powerful strategy to discover high-performing MOFs for gas adsorption and separation. − Several MOFs with high performance for the separation of SF 6 /N 2 , , CF 4 /NF 3 , or CF 4 /CH 4 , have been screened by high-throughput computational screening method, but rarely study paid attention to the discovery of MOFs for recovery of PFCs from N 2 -containing gas mixture. Only very recently, Wang et al simulated the adsorption performance of 603 MOFs on CF 4 /N 2 binary gases mixture at room temperature and 10 different pressure .…”