Temperature-dependent rearrangement of gas molecules in ultramicroporous materials for tunable adsorption of CO<sub>2</sub> and C<sub>2</sub>H<sub>2</sub>.

Zhang, Zhaoqiang; Chen, Yinlin; Chai, Kungang; Kang, Chengjun; Peh, Shing Bo; Li, He; Ren, Junyu; Shi, Xiansong et al. · Nat Commun · 2023

basic_science · Level V

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Abstract

The interactions between adsorbed gas molecules within porous metal-organic frameworks are crucial to gas selectivity but remain poorly explored. Here, we report the modulation of packing geometries of CO<sub>2</sub> and C<sub>2</sub>H<sub>2</sub> clusters within the ultramicroporous CUK-1 material as a function of temperature. In-situ synchrotron X-ray diffraction reveals a unique temperature-dependent reversal of CO<sub>2</sub> and C<sub>2</sub>H<sub>2</sub> adsorption affinities on CUK-1, which is validated by gas sorption and dynamic breakthrough experiments, affording high-purity C<sub>2</sub>H<sub>2</sub> (99.95%) from the equimolar mixture of C<sub>2</sub>H<sub>2</sub>/CO<sub>2</sub> via a one-step purification process. At low temperatures (<253 K), CUK-1 preferentially adsorbs CO<sub>2</sub> with both high selectivity (>10) and capacity (170 cm<sup>3</sup> g<sup>-1</sup>) owing to the formation of CO<sub>2</sub> tetramers that simultaneously maximize the guest-guest and host-guest interactions. At room temperature, conventionally selective adsorption of C<sub>2</sub>H<sub>2</sub> is observed. The selectivity reversal, structural robustness, and facile regeneration of CUK-1 suggest its potential for producing high-purity C<sub>2</sub>H<sub>2</sub> by temperature-swing sorption.

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