Three-Dimensional Hydrogen-Bonded Porous Metal-Organic Framework for Natural Gas Separation with High Selectivity

Wenyan Dan; Guangfeng Wei; Xiangdong Fang

doi:10.3390/molecules29020424

Three-Dimensional Hydrogen-Bonded Porous Metal-Organic Framework for Natural Gas Separation with High Selectivity

Molecules. 2024 Jan 15;29(2):424. doi: 10.3390/molecules29020424.

Authors

Wenyan Dan¹, Guangfeng Wei¹, Xiangdong Fang¹

Affiliation

¹ College of Chemical Science and Engineering, Tongji University, 1239 Siping Road, Yangpu, Shanghai 200092, China.

Abstract

A 3D hydrogen-bonded metal-organic framework, [Cu(apc)₂]_n (TJU-Dan-5, Hapc = 2-aminopyrimidine-5-carboxylic acid), was synthesized via a solvothermal reaction. The activated TJU-Dan-5 with permanent porosity exhibits a moderate uptake of 1.52 wt% of hydrogen gas at 77 K. The appropriate BET surface areas and decoration of the internal polar pore surfaces with groups that form extensive hydrogen bonds offer a more favorable environment for selective C₂H₆ adsorption, with a predicted selectivity for C₂H₆/CH₄ of around 101 in C₂H₆/CH₄ (5:95, v/v) mixtures at 273 K under 100 kPa. The molecular model calculation demonstrates a C-H···π interaction and a van der Waals host-guest interaction of C₂H₆ with the pore walls. This work provides a strategy for the construction of 3D hydrogen-bonded MOFs, which may have great potential in the purification of natural gas.

Keywords: hydrogen bond; metal-organic frameworks; natural gas; separation.

Grants and funding

This work was supported by National Natural Science Foundation of China (Grant Number: 21971195), the Research Project of Shanghai Science and Technology Commission (Grant number: 21ZR1467800), and the Fundamental Research Funds for the Central Universities (Grant Number: C1-22120180252).