Citation: Ma Ning, Nie Bingyu, Jiang Xuefei, Wu Yang. Probing the Structural Stability and Adsorption Property of Zn-MOF-74 Supported Ionic Liquids[J]. Chemistry, ;2018, 81(6): 517-524. shu

Probing the Structural Stability and Adsorption Property of Zn-MOF-74 Supported Ionic Liquids

College of Chemistry, Liaoning University, Shenyang 110036

Corresponding author: Wu Yang, wuyang@lnu.edu.cn
Received Date: 27 January 2018
Accepted Date: 13 April 2018

Figures(6)

Ionic liquids (ILs) are widely used as a new green solvent. Taking porous material MOFs as supports in ILs can prospectively reduce the high viscosity of ILs and contribute to improve the adsorption and separation capacity of material. However, how to choose the appropriate MOFs systems to support ILs is a difficult point. In this paper, the structural stability of Zn-MOF-74 which supports ionic liquid[Emim] [BF₄] has been studied by VASP and Gaussian 09 packages. Comparing Zn-MOF-74@[Emim] [BF₄] materials with pure[Emim] [BF₄] and pure Zn-MOF-74, a thorough research has been explored from geometric structure, Bader charges, electron density difference and interactions diagrams. Results showed that Zn-MOF-74 is structurally unstable in the presence of[Emim] [BF₄]. The strong interaction generates between the Zn atom and[BF₄]^- anion of[Emim] [BF₄], and the Zn and F1 are bonded by Coulomb forces caused the change of MOF coordination configuration. The loading of IL disrupts the symmetry of Zn-MOF-74 structure and enhances the interionic interactions. After deformation, the charge transfers between Zn-MOF-74 and[Emim] [BF₄] and the adsorption energy is -1.032eV. The chemical adsorption between MOF and IL is verified by the electron density difference analysis and the electron interaction. In addition, the adsorption capacity of Zn-MOF-74@[Emim] [BF₄] composites for CO₂ adsorption and its mechanism were studied.
- Metal-organic frameworks,
- Zn-MOF-74,
- Ionic liquids,
- Density functional theory(DFT)
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