{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,10]],"date-time":"2026-03-10T04:21:33Z","timestamp":1773116493361,"version":"3.50.1"},"reference-count":70,"publisher":"MDPI AG","issue":"5","license":[{"start":{"date-parts":[[2026,3,7]],"date-time":"2026-03-07T00:00:00Z","timestamp":1772841600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The separation of xenon (Xe) and krypton (Kr) is very important for industrial applications and environmental protection. However, the lack of permanent dipoles, low polarizabilities arising from their spherical nature, and similar kinetic diameters make their efficient separation by porous adsorbents exceptionally challenging. This study explored the effects of pore geometry and surface polarity of a series of aluminum-based metal\u2013organic frameworks (CAU-10-H, MIL-160, KMF-1, CAU-23) on Xe\/Kr separation performance using a heteroatom engineering strategy. These MOFs are composed of AlO6 clusters and bent dicarboxylic acid linkers, enabling us to systematically investigate the effects of pore size and heteroatom types on Xe\/Kr separation performance. Among them, MIL-160 has a polar linker based on furan, showing the best balance performance. At 298 K and 1.0 bar, the uptake of Xe is 4.12 mmol g\u22121 and the IAST selectivity is 7.63 for a Xe\/Kr (20\/80) mixture. The practical performance was verified by dynamic breakthrough experiments, which yielded a long Xe breakthrough time of 42.9 min g\u22121. Grand Canonical Monte Carlo (GCMC) simulations and first-principles density functional theory (DFT) calculations revealed that the enhanced performance originates from cooperative confinement and polarization effects, with the furanyl oxygen atoms providing optimal Xe-binding sites. This work clarifies the structure\u2013property relationships governing Xe\/Kr separation in aluminum-based MOFs (Al-MOFs), highlighting the potential of heteroatom engineering for designing efficient noble gas adsorbents.<\/jats:p>","DOI":"10.3390\/molecules31050891","type":"journal-article","created":{"date-parts":[[2026,3,9]],"date-time":"2026-03-09T15:49:42Z","timestamp":1773071382000},"page":"891","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Heteroatom Engineering in Robust Al-Based MOFs for Efficient Separation of Xenon over Krypton"],"prefix":"10.3390","volume":"31","author":[{"given":"He","family":"Wang","sequence":"first","affiliation":[{"name":"College of Chemistry and Materials Science, Hebei University, Baoding 071002, China"},{"name":"Beijing Institute of Radiation Medicine, Beijing 100850, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zhiyan","family":"Zhang","sequence":"additional","affiliation":[{"name":"Beijing Institute of Radiation Medicine, Beijing 100850, China"},{"name":"College of Life Sciences, Hebei University, Baoding 071002, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yingying","family":"Xu","sequence":"additional","affiliation":[{"name":"Beijing Institute of Radiation Medicine, Beijing 100850, China"},{"name":"School of Pharmacy, Anhui Medical University, Hefei 230032, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yang","family":"Lu","sequence":"additional","affiliation":[{"name":"Beijing Institute of Radiation Medicine, Beijing 100850, China"},{"name":"College of Life Sciences, Hebei University, Baoding 071002, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ying","family":"Tian","sequence":"additional","affiliation":[{"name":"Beijing Institute of Radiation Medicine, Beijing 100850, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Guangjie","family":"Zhang","sequence":"additional","affiliation":[{"name":"Beijing Institute of Radiation Medicine, Beijing 100850, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sifan","family":"Liu","sequence":"additional","affiliation":[{"name":"Beijing Institute of Radiation Medicine, Beijing 100850, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shuchen","family":"Liu","sequence":"additional","affiliation":[{"name":"College of Chemistry and Materials Science, Hebei University, Baoding 071002, China"},{"name":"Beijing Institute of Radiation Medicine, Beijing 100850, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2026,3,7]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1126\/science.113.2942.580","article-title":"The Anesthetic Properties of Xenon in Animals and Human Beings, with Additional Observations on Krypton","volume":"113","author":"Cullen","year":"1951","journal-title":"Science"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"899","DOI":"10.1126\/science.7434002","article-title":"Anesthetics as tEratogens: Nitrous Oxide Is Fetotoxic, Xenon Is Not","volume":"210","author":"Lane","year":"1980","journal-title":"Science"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"573","DOI":"10.1364\/AO.4.000573","article-title":"Visible and Uv Laser Oscillation at 118 Wavelengths in Ionized Neon, Argon, Krypton, Xenon, Oxygen, and Other Gases","volume":"4","author":"Bridges","year":"1965","journal-title":"Appl. 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