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Isoreticular in-situ engineering the cationic unit of a charge-assisted HOF for efficient methane purification
Banghao Wei, Yi Chen, Zhiyong Lu*
https://doi.org/10.1016/j.cjsc.2026.101123
Charge-assisted hydrogen-bonded organic frameworks; Cationic unit; In-situ solvent decomposition; Diethylammonium; Methane purification
ABSTRACT
An isoreticular functionalization strategy for charge-assisted Hydrogen-bonded Organic Frameworks (HOFs) via in-situ solvent decomposition is presented. By simply replacing DMF with DEF as the reaction medium, the in-situ generated counterions change from dimethylammonium to diethylammonium while keeping the same organic linker (H4BTBA). The two resulting isoreticular HOFs, BTBA-1 and NJTech-HOF-1, share identical topologies but exhibit distinct pore chemistries due to the different cation sizes. Although NJTech-HOF-1 shows slightly reduced surface area and porosity, it displays significantly enhanced adsorption selectivity for C2H6 and C3H8 over CH4, as evidenced by higher IAST selectivities (C3H8/CH4 : 180.3; C2H6/CH4 : 22.3), larger isosteric heats of adsorption (C3H8 : 41.5 kJ mol-1; C2H6 : 28.5 kJ mol-1), and excellent dynamic breakthrough performance. DFT simulations attribute the improved affinity to enhanced host–guest contacts in the channel pockets governed by the bulkier diethylammonium cations. This work offers a simple, organic-synthesis-avoiding route to fine-tune the separation properties of HOFs, highlighting the critical role of solvent-derived cations in constructing robust and selective adsorbents for natural gas purification.
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