Fully inverse adsorption enables one-step high-purity C2H2 separation from ternary C2 mixtures in a robust porous crystal

Mingxing Zhang, Jingui Duan (), Yanfei Feng and Junfeng Bai ()
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Mingxing Zhang: Nantong University
Jingui Duan: Nanjing Tech University
Yanfei Feng: Nanjing Tech University
Junfeng Bai: Nanjing Tech University

Nature Communications, 2025, vol. 16, issue 1, 1-8

Abstract: Abstract Direct harvesting of electronic-grade acetylene (C2H2) from ternary C2 mixtures is a great challenge due to the ubiquitous adsorption preference of conventional porous materials (C2H2 > ethylene (C2H4) > ethane (C2H6)). Here, we report a strategy to reverse this selectivity by leveraging ligand functionalization in porous crystals. Through the incorporation of trifluoromethyl/methyl groups into a pyrazole-carboxylate linker, we engineer a series of MOF-5 analogs. The optimal material, NTU-98, fully reverses the adsorption trend of C2 hydrocarbons (C2H6 > C2H4 > C2H2), enabling direct production of C2H2 with >99.99% purity from ternary feeds at room temperature in one-step. Combined density functional theory calculations and gas-loaded crystallographic analyses unveil the molecular mechanism: methyl groups precisely positioned within the cages enhance host-guest interactions with C2H4 and C2H6, while suppressing the binding affinity for C2H2. This work presents a porous crystal for direct C2H2 purification from ternary feeds and a blueprint for designing microporous environments targeting challenging separations.

Date: 2025
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DOI: 10.1038/s41467-025-65057-8

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