Porous material can arrange disordered gas molecules into a crystal-like structure, study predicts
Capturing carbon or storing hydrogen to combat global warming requires compressing gases into sponge-like porous materials. Until now, gas molecules were thought to adsorb in a disordered manner throughout the pores. But what if invisible gas molecules could be lined up in regular order—like ice crystals or LEGO bricks?
A research team led by Professor Jihan Kim from KAIST has developed a computational framework that combines large-scale screening of metal–organic frameworks (MOFs) with machine learning-guided inverse design. This framework enables researchers to explore a vast range of MOF structures and design candidate porous materials capable of stabilizing gas molecules into a crystal-like structure.
The team identified a specific cobalt-based porous material—Co-CAU-36—that stabilizes xenon (Xe) in a regular lattice, achieving gas crystallization within the pores without the extreme bulk pressures normally required. Additionally, the study revealed a unique gas separation behavior where xenon preferentially occupies an ordered shell region, displacing krypton toward the pore core.
These findings could have significant implications for advanced energy and environmental technologies, including carbon capture and storage, selective catalytic reactions, and gas storage.
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