Confined benzene within InOF-1: contrasting CO<sub>2</sub>and SO<sub>2</sub>capture behaviours

Barrios-Vargas, Luz Jimena; Ruiz-Montoya, José G.; Landeros‐Rivera, Bruno; Álvarez, J. Raziel; Alvarado-Alvarado, Daniel; Vargas, Rubicelia; Martı́nez, Ana; González‐Zamora, Eduardo; Cáceres, Ludy M.; Morales, Juan Carlos; Ibarra, Ilich A.

doi:10.1039/c9dt04667d

Cited by 10 publications

(10 citation statements)

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“…Up to this point, we have only considered the influence of small polar molecules (water, alcohols and amines) on the CO 2 uptake and how these pre-confined guest molecules interact simultaneously with the pore wall and the CO 2 molecule, mainly by hydrogen bonding and other weak interactions leading to micro-pockets and bottleneck behaviours. 29,47,68 It is worth mentioning that not only these types of pre-confinement molecules can enhance the CO 2 capture performance, but also recent investigations have shown how non-polar molecules such as toluene, 69 benzene 70 and other slightly bigger molecules (ionic liquids and dyes), 71 and even corrosive gases such as SO 2 can improve CO 2 capture 72 via reduction of the cross-sectional surface area and pore volume leading to a better packing of CO 2 molecules into MOF channels.…”

Section: Confinement Of Aromatic and Other Molecules To Enhance Co 2 ...mentioning

confidence: 99%

CO₂ capture enhancement in MOFs via the confinement of molecules

et al. 2021

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Section: Confinement Of Aromatic and Other Molecules To Enhance Co 2 ...mentioning

confidence: 99%

CO₂ capture enhancement in MOFs via the confinement of molecules

et al. 2021

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“…30 MFM-300(Sc) and MFM-300(In) structures were fully optimized by moving cell parameters and atomic positions. For the systems with benzene, the lowest energy structure obtained for Bz@MFM-300(In) in a previous work 22 was used as the initial geometry for the geometry optimization of Bz@MFM-300(Sc). The benzene molecule and the μ 2 -OH functional groups inside the unit cell were optimized while the rest of the atomic positions and the cell parameters remained fixed.…”

Section: ■ Introductionmentioning

confidence: 99%

Isostructural MFM-300(Sc) and MFM-300(In): Adsorption Behavior to Determine Their Differences

et al. 2022

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and MFM-300(In) are isostructural materials that experimentally exhibit similar benzene adsorption properties with a higher capture value for MFM-300(Sc). This difference is explained in this report with a theoretical study. Intermolecular interactions are analyzed with the electron density functional theory, using Quantum Theory of Atoms in Molecules (QTAIM) and Non-Covalent Interactions index (NCI). Theoretical results indicate the establishment of two interactions between the benzene molecule and two μ 2 -OH groups from MFM-300(In). Meanwhile, in MFM-300(Sc), there is only one interaction between a benzene molecule and the μ 2 -OH group. According to the NCI and QTAIM, this additional C−H•••O contact is with a neighbor μ 2 -OH from MFM-300(In). Therefore, MFM-300(In) shows two occupied μ 2 -OH groups. These μ 2 -OH groups are also less directed to the center of the pore. In combination with a higher BET (Brunauer, Emmett, and Teller) surface area, this inactivates the adsorption sites, affording a higher benzene uptake for MFM-300(Sc). We present an interesting explanation of adsorption behavior beyond experimentally available parameters such as surface area or pore volume, focusing on different molecular interactions. In this investigation, experiments and theory together explain the similarities and differences of these isostructural materials.

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“…Metal-organic frameworks (MOFs) have shown significant potential in separation, adsorption, sensing and catalytic applications owing to their ordered crystalline nanostructure, high selectivity, large adsorption capacity, low-temperature desorption and stable crystal structures after regeneration [30][31][32][33]. MOFs are exploited for their structural features, including the pore polarity, porosity, coordination model and ligands with special functional groups [34], which can be designed to form specific interactions between the MOF's surface and the targeted pollutant molecules [35][36][37][38].…”

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confidence: 99%

Facile synthesis of magnesium-based metal-organic framework with tailored nanostructure for effective volatile organic compounds adsorption

Liu

Zuo

et al. 2022

R. Soc. open sci.

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A novel Mg(II) metal-organic framework (Mg-MOF) was synthesized based on the ligand of 2,2'-bipyridine-4,4'-dicarboxylic acid. Single-crystal X-ray structural analysis confirmed that three-dimensional-nanostructure Mg-MOFs formed a monoclinic system with a channel size of 15.733 Å × 23.736 Å. N 2 adsorption isotherm, Fourier transform infrared spectroscopy, thermogravimetric analysis and high-resolution transmission electron microscopy were performed to characterize the thermal stability and purity of the Mg-MOFs. The adsorption studies on four typical volatile organic compounds (VOCs) emitted during wood drying showed that Mg-MOFs have noteworthy adsorption capacities, especially for benzene and β-pinene with adsorptions of 182.26 mg g −1 and 144.42 mg g −1 , respectively. In addition, the adsorption of Mg-MOFs mainly occurred via natural adsorption, specifically, multi-layer physical adsorption, accompanied by chemical forces, which occurred in the pores where the VOCs molecules combined with active sites. As an adsorbent, Mg-MOFs exhibit versatile behaviour for toxic gas accumulation.

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Confined benzene within InOF-1: contrasting CO₂and SO₂capture behaviours

Abstract: Benzene confinement enhances the CO2 capture while decreases the SO2 capture within InOF-1 due to the competition among molecules for the preferential adsorption sites. Pore channel view of CO2Bz@InOF-1b (left) and SO2⋯Bz@InOF-1b (right) systems.

Cited by 10 publications

References 37 publications

CO₂ capture enhancement in MOFs via the confinement of molecules

CO₂ capture enhancement in MOFs via the confinement of molecules

Isostructural MFM-300(Sc) and MFM-300(In): Adsorption Behavior to Determine Their Differences

Facile synthesis of magnesium-based metal-organic framework with tailored nanostructure for effective volatile organic compounds adsorption

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Confined benzene within InOF-1: contrasting CO2and SO2capture behaviours

Abstract: Benzene confinement enhances the CO2 capture while decreases the SO2 capture within InOF-1 due to the competition among molecules for the preferential adsorption sites. Pore channel view of CO2Bz@InOF-1b (left) and SO2⋯Bz@InOF-1b (right) systems.

Cited by 10 publications

References 37 publications

CO2 capture enhancement in MOFs via the confinement of molecules

CO2 capture enhancement in MOFs via the confinement of molecules

Isostructural MFM-300(Sc) and MFM-300(In): Adsorption Behavior to Determine Their Differences

Facile synthesis of magnesium-based metal-organic framework with tailored nanostructure for effective volatile organic compounds adsorption

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Product

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Confined benzene within InOF-1: contrasting CO₂and SO₂capture behaviours

CO₂ capture enhancement in MOFs via the confinement of molecules

CO₂ capture enhancement in MOFs via the confinement of molecules