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Data of interaction of supported ionic liquids phases onto copper nanoparticles: A density functional theory study.

ABSTRACT: This work contains data on the computational, structural, and electronic characterization of supported ionic liquids phases anchored to copper nanoparticles using Density Functional theory calculations. The data supplement the paper "Interaction of supported ionic liquids phases onto copper nanoparticles: A Density Functional Theory study" [1], based on the adsorption of ionic liquid onto a Cu nanoparticle is analyzed from a chemical and physical point of view. The chemical analysis is based on Atoms in Molecule theory (AIM) and allows us to differentiate the chemical binding nature between ionic liquid and copper nanoparticle. On the other hand, the energy decomposition analysis based on absolutely localized molecular orbital (ALMO-EDA) describes the physical contributions that govern the interaction between ionic liquid and the copper nanoparticles. Herein, detailed and extended information in the synthesis and computational characterization are presented.

SUBMITTER: Wrighton-Araneda K

PROVIDER: S-EPMC7708792 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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Data of interaction of supported ionic liquids phases onto copper nanoparticles: A density functional theory study.

Wrighton-Araneda Kerry K Valdebenito Cristián C Abarca Gabriel G Cortés-Arriagada Diego D

Data in brief 20201123

This work contains data on the computational, structural, and electronic characterization of supported ionic liquids phases anchored to copper nanoparticles using Density Functional theory calculations. The data supplement the paper "Interaction of supported ionic liquids phases onto copper nanoparticles: A Density Functional Theory study" [1], based on the adsorption of ionic liquid onto a Cu nanoparticle is analyzed from a chemical and physical point of view. The chemical analysis is based on ...[more]

PMID: 33304960

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Project description: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.

Dataset Information

Data of interaction of supported ionic liquids phases onto copper nanoparticles: A density functional theory study.

Publications

Data of interaction of supported ionic liquids phases onto copper nanoparticles: A density functional theory study.

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