Noncovalent chemistry of xenon opens the door for anesthetic xenon recovery using Bio-MOFs
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Tarih
2023
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Royal Society of Chemistry
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Designing 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.
Açıklama
Anahtar Kelimeler
Binary mixtures, Biocompatibility, Metal recovery, Metal-Organic Frameworks, Molecular dynamics, Monte Carlo methods, Organic polymers, Pore size, Porous materials, Positive ions, Void fraction, Biocompatible metals, Dynamics simulation, Gases mixture, Grand-canonical Monte Carlo, Metal cation, Metalloporphyrins, Metalorganic frameworks (MOFs), Noncovalent, Recovery performance, Recovery process, Density functional theory
Kaynak
Physical Chemistry Chemical Physics
WoS Q Değeri
Scopus Q Değeri
Q1
Cilt
25
Sayı
40
