Login / Signup

Reticular Chemistry in Pore Engineering of a Y-Based Metal-Organic Framework for Xenon/Krypton Separation.

Xiyu SongQiuhong HuangJiaqi LiuHaomiao XieKaram B IdreesShujing HouLiang YuXingjie WangFusheng LiuZhiwei QiaoHao WangYongwei ChenZhibo LiOmar K Farha
Published in: ACS applied materials & interfaces (2023)
The fine-tuning of metal-organic framework (MOF) pore structures is of critical importance in developing energy-efficient xenon/krypton (Xe/Kr) separation techniques. Capitalizing on reticular chemistry, we constructed a robust Y-based MOF (NU-1801) that is isoreticular to NPF-500 with a shortened organic ligand and a larger metal radius while maintaining the 4,8-connected flu topology, giving rise to a narrowed pore structure for the efficient separation of a Xe/Kr mixture. At 298 K and 1 bar, NU-1801 possessed a moderate Xe uptake of 2.79 mmol/g but exhibited a high Xe/Kr selectivity of 8.2 and an exceptional Xe/Kr uptake ratio of about 400%. NU-1801 could efficiently separate a Xe/Kr mixture (20:80, v/v), as validated by breakthrough experiments, due to the outstanding discrimination in van der Waals interactions of Xe and Kr toward the framework confirmed by grand canonical Monte Carlo simulations. This work highlights the importance of reticular chemistry in designing structure-specific MOFs for gas separation.
Keyphrases
  • metal organic framework
  • monte carlo
  • liquid chromatography
  • air pollution
  • drug discovery
  • mass spectrometry
  • high intensity
  • molecular dynamics