Noncovalent chemistry of xenon opens the door for anesthetic xenon recovery using Bio-MOFs

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dc.contributor.authorCanturk, Behra
dc.contributor.authorErarslan, Zekiye
dc.contributor.authorGurdal, Yeliz
dc.date.accessioned2025-01-06T17:30:11Z
dc.date.available2025-01-06T17:30:11Z
dc.date.issued2023
dc.description.abstractDesigning an inexpensive and highly efficient recovery process for xenon (Xe) is gaining importance in the development of sustainable applications. Using metal organic frameworks (MOFs) for separating Xe from anesthetic gas mixtures has been a recent topic studied rarely and superficially in the literature. We theoretically investigated Xe recovery performances of 43 biological MOFs (Bio-MOFs) formed by biocompatible metal cations and biological endogenous linkers. Xe uptakes and Xe permeabilities in its binary mixtures with CO2, O2, and N2 were investigated by applying Grand Canonical Monte Carlo and Molecular Dynamics simulations. Materials with metalloporphyrin, hexacarboxylate, triazine, or pyrazole ligands, dimetallic paddlewheel units, relatively large pore sizes (PLD > 5 Å and LCD > 10 Å), large void fractions (?0.8), and large surface areas (>2900 m2 g?1) have been determined as top performing Bio-MOFs for Xe recovery. By applying Density Functional Theory simulations and generating electron density difference maps, we determined that Xe-host interactions in the top performing Bio-MOFs are maximized mainly due to noncovalent interactions of Xe, such as charge-induced dipole and aerogen-? interactions. Polarized Xe atoms in the vicinity of cations/anions as well as ? systems are fingerprints of enhanced guest-host interactions. Our results show examples of rarely studied aerogen interactions that play a critical role in selective adsorption of Xe in nanoporous materials. © 2023 The Royal Society of Chemistry.
dc.description.sponsorshipTUBITAK ULAKBIM; Türkiye Bilimsel ve Teknolojik Araştırma Kurumu, TÜBİTAK, (120Z160)
dc.identifier.doi10.1039/d3cp03066k
dc.identifier.endpage27275
dc.identifier.issn1463-9076
dc.identifier.issue40
dc.identifier.pmid37791455
dc.identifier.scopus2-s2.0-85174519936
dc.identifier.scopusqualityQ1
dc.identifier.startpage27264
dc.identifier.urihttps://doi.org/10.1039/d3cp03066k
dc.identifier.urihttps://hdl.handle.net/20.500.14669/1505
dc.identifier.volume25
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.relation.ispartofPhysical Chemistry Chemical Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241211
dc.subjectBinary mixtures
dc.subjectBiocompatibility
dc.subjectMetal recovery
dc.subjectMetal-Organic Frameworks
dc.subjectMolecular dynamics
dc.subjectMonte Carlo methods
dc.subjectOrganic polymers
dc.subjectPore size
dc.subjectPorous materials
dc.subjectPositive ions
dc.subjectVoid fraction
dc.subjectBiocompatible metals
dc.subjectDynamics simulation
dc.subjectGases mixture
dc.subjectGrand-canonical Monte Carlo
dc.subjectMetal cation
dc.subjectMetalloporphyrins
dc.subjectMetalorganic frameworks (MOFs)
dc.subjectNoncovalent
dc.subjectRecovery performance
dc.subjectRecovery process
dc.subjectDensity functional theory
dc.titleNoncovalent chemistry of xenon opens the door for anesthetic xenon recovery using Bio-MOFs
dc.typeArticle

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