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Framework-templated gas lattices in metal-organic frameworks.
Younghun Kim1, Dohoon Kim1, Seungwoo Kim1
1Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, Daejeon, Republic of Korea.
Nature Communications
|June 23, 2026
Summary
Researchers discovered framework-templated gas lattices in metal-organic frameworks (MOFs). This new adsorbed phase exhibits ordered structures and collective transport, with potential for gas separation applications.
Area of Science:
- Materials Science
- Chemical Engineering
- Crystallography
Background:
- Gas lattices are crystalline arrangements of adsorbed molecules within porous materials.
- Understanding these structures is key to controlling gas uptake and transport.
- Metal-organic frameworks (MOFs) offer tunable porosity for hosting guest molecules.
Purpose of the Study:
- To develop a pipeline for discovering and designing framework-templated gas lattices in MOFs.
- To investigate the formation and properties of Xenon gas lattices in MOFs.
- To explore the potential of these lattices for gas separation.
Main Methods:
- High-throughput screening using a lattice-aware descriptor.
- Isotherm analysis to study adsorption behavior.
- Density Functional Theory (DFT) calculations, including Nudged Elastic Band (NEB) for diffusion barriers.
- Machine Learning (ML)-guided genetic optimization for MOF design.
Main Results:
- Identified Co-CAU-36 as a MOF capable of stabilizing a Xenon gas lattice.
- Observed shell formation, pore filling, and cooperative lattice establishment under relevant conditions.
- Demonstrated pore-scale segregation in Xenon/Krypton mixtures with potential for separation.
- ML optimization yielded new MOF candidates exhibiting Xenon lattice signatures.
Conclusions:
- Framework-templated gas lattices represent a distinct adsorbed phase with long-range order.
- These lattices facilitate collective transport phenomena.
- Non-additive mixture behavior was observed, highlighting separation potential.
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