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<p>A gas lattice is a crystalline-like arrangement of adsorbates stabilized inside a porous host by confinement and periodic binding, providing a structurally defined adsorption state that links uptake and transport. Here, we present an end-to-end pipeline to discover and design framework-templated gas lattices in metal–organic frameworks (MOFs) using Xenon as a proof-of-concept guest. High-throughput screening with a lattice-aware descriptor identified Co-CAU-36 as a host that stabilizes a pore-spanning Xenon lattice, while isotherm analysis resolved shell formation, pore filling, and cooperative lattice establishment under application-relevant conditions. In Xenon/Krypton mixtures, Co-CAU-36 exhibited strong pore-scale core–shell segregation, and NEB calculations indicated a low-barrier core diffusion pathway for Krypton, implying separation relevance. Finally, ML-guided genetic optimization over a pillared-MOF space yielded candidates with Xenon lattice signatures. Here, we show that framework-templated gas lattices constitute a distinct adsorbed phase, characterized by long-range periodic order, collective transport pathways, and non-additive mixture behavior.</p>

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Framework-templated gas lattices in metal-organic frameworks

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2026年6月23日

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  • Younghun Kim,
  • Dohoon Kim,
  • Seungwoo Kim,
  • Yunsung Lim,
  • Jihan Kim

摘要

A gas lattice is a crystalline-like arrangement of adsorbates stabilized inside a porous host by confinement and periodic binding, providing a structurally defined adsorption state that links uptake and transport. Here, we present an end-to-end pipeline to discover and design framework-templated gas lattices in metal–organic frameworks (MOFs) using Xenon as a proof-of-concept guest. High-throughput screening with a lattice-aware descriptor identified Co-CAU-36 as a host that stabilizes a pore-spanning Xenon lattice, while isotherm analysis resolved shell formation, pore filling, and cooperative lattice establishment under application-relevant conditions. In Xenon/Krypton mixtures, Co-CAU-36 exhibited strong pore-scale core–shell segregation, and NEB calculations indicated a low-barrier core diffusion pathway for Krypton, implying separation relevance. Finally, ML-guided genetic optimization over a pillared-MOF space yielded candidates with Xenon lattice signatures. Here, we show that framework-templated gas lattices constitute a distinct adsorbed phase, characterized by long-range periodic order, collective transport pathways, and non-additive mixture behavior.