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<p>Direct harvesting of electronic-grade acetylene (C<sub>2</sub>H<sub>2</sub>) from ternary C2 mixtures is a great challenge due to the ubiquitous adsorption preference of conventional porous materials (C<sub>2</sub>H<sub>2</sub> &gt; ethylene (C<sub>2</sub>H<sub>4</sub>) &gt; ethane (C<sub>2</sub>H<sub>6</sub>)). 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, <b>NTU-98</b>, fully reverses the adsorption trend of C2 hydrocarbons (C<sub>2</sub>H<sub>6</sub> &gt; C<sub>2</sub>H<sub>4</sub> &gt; C<sub>2</sub>H<sub>2</sub>), enabling direct production of C<sub>2</sub>H<sub>2</sub> with &gt;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 C<sub>2</sub>H<sub>4</sub> and C<sub>2</sub>H<sub>6</sub>, while suppressing the binding affinity for C<sub>2</sub>H<sub>2</sub>. This work presents a porous crystal for direct C<sub>2</sub>H<sub>2</sub> purification from ternary feeds and a blueprint for designing microporous environments targeting challenging separations.</p>

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

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  • 发表日期：

    2025年11月18日

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  • Mingxing Zhang,
  • Jingui Duan,
  • Yanfei Feng,
  • Junfeng Bai

摘要

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.