Physicochemical properties and density functional theory calculation of octahedral UiO-66 with Bis(Trifluoromethanesulfonyl)imide ionic liquids Article Swipe
Mohd Faridzuan Majid
,
Hayyiratul Fatimah Mohd Zaid
,
M.F. Shukur
,
Azizan Ahmad
,
Khairulazhar Jumbri
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1016/j.heliyon.2023.e20743
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1016/j.heliyon.2023.e20743
In this study, the physicochemical properties and molecular interactions between zirconium-based metal-organic framework (UiO-66) and three different ionic liquids based on bis(trifluoromethanesulfonyl)imide anion (EMIM+, BMIM+ and OMIM+) was performed via a combined experimental and computational approach. The ionic liquid loaded UiO-66 or IL@UiO-66 was synthesized and characterized to understand the host-guest interaction. Density functional theory calculation was performed to analyse the electronic structure of IL@UiO-66 to provide molecular insight on the dominant interactions occurred in the hybrid material. Results showed that all ILs were successfully incorporated into the micropores of UiO-66. The 3D framework was retained even after loaded with ILs as analyzed from XRD pattern. FTIR spectrum reveals that interactions of ILs with UiO-66 influenced by the alkyl chain length of the cation. The anion has a profound affinity with the UiO-66 due to the presence of electronegative atoms. Phase transition study from DSC suggested that the incorporation of ILs has stabilized the framework of UiO-66 by shifting the endothermic peak to a higher state. These findings were further elaborated with DFT calculation. Geometrical optimizations confirmed the structural parameter changes of UiO-66 when loaded with ILs. These was mainly contributed by the non-covalent interactions which was confirmed by the reduced density gradient scattered plot. Another important findings are the strength of hydrogen bonding at the host-guest interface was influenced by the alkyl chain length. The molecular orbital analysis also shows that the size of alkyl chain influence the reactivity of the hybrid material. The present study provides fundamental insights on the molecular interaction of UiO-66 and ILs as a hybrid material, which can open new possibilities for advanced material for metal-organic framework applications in energy storage system, catalysis, gas storage and medicinal chemistry.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1016/j.heliyon.2023.e20743
- OA Status
- gold
- Cited By
- 7
- References
- 68
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4387409238
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4387409238Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1016/j.heliyon.2023.e20743Digital Object Identifier
- Title
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Physicochemical properties and density functional theory calculation of octahedral UiO-66 with Bis(Trifluoromethanesulfonyl)imide ionic liquidsWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2023Year of publication
- Publication date
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2023-10-01Full publication date if available
- Authors
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Mohd Faridzuan Majid, Hayyiratul Fatimah Mohd Zaid, M.F. Shukur, Azizan Ahmad, Khairulazhar JumbriList of authors in order
- Landing page
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https://doi.org/10.1016/j.heliyon.2023.e20743Publisher landing page
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YesWhether a free full text is available
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goldOpen access status per OpenAlex
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https://doi.org/10.1016/j.heliyon.2023.e20743Direct OA link when available
- Concepts
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Ionic liquid, Density functional theory, Alkyl, Imide, Hydrogen bond, Physical chemistry, Ionic bonding, Chemistry, Natural bond orbital, Materials science, Molecule, Octahedron, Crystallography, Computational chemistry, Ion, Inorganic chemistry, Crystal structure, Polymer chemistry, Organic chemistry, CatalysisTop concepts (fields/topics) attached by OpenAlex
- Cited by
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7Total citation count in OpenAlex
- Citations by year (recent)
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2025: 3, 2024: 4Per-year citation counts (last 5 years)
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68Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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