Experimental and computational investigation on interaction mechanism of Rhodamine B adsorption and photodegradation by zeolite imidazole frameworks-8
- Authors
- Vy Anh Tran; Vu, Khanh B.; Thu-Thao Thi Vo; Van Thuan Le; Ha Huu Do; Long Giang Bach; Lee, Sang-Wha
- Issue Date
- Feb-2021
- Publisher
- ELSEVIER
- Keywords
- Zeolite imidazole frameworks; Adsorption-degradation mechanism; C-13 NMR; Rhodamine B; Density functional theory
- Citation
- APPLIED SURFACE SCIENCE, v.538
- Journal Title
- APPLIED SURFACE SCIENCE
- Volume
- 538
- URI
- https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/79609
- DOI
- 10.1016/j.apsusc.2020.148065
- ISSN
- 0169-4332
- Abstract
- The adsorption of Rhodamine B (Rh.B) was achieved by Zeolite imidazolate framework-8 (ZIF-8) in the dark condition, and the adsorption rate was noticeably increased under visible and UV light irradiations. According to fluorescence spectroscopic studies, ZIF-8 under UV light generated hydroxyl radicals for the effective degradation of Rh.B dyes. These featured mechanisms were systematically elucidated by investigating the zeta potentials of ZIF-8/Rh.B; blue-shifted pi-pi* transition of aromatic system; chemical shift of C-13 NMR spectra; FTIR spectra; and high surface area and abundant mesopores of ZIF-8. Furthermore, the interaction mechanism between Rh.B with ZIF-8 was studied using a density functional theory (DFT) coupled with a spectroscopic technique. Herein, nine ZIF-8 clusters and Rh.B molecules were optimized in aqueous solution using the polarizable continuum model to address the solvation effect. The DFT calculations suggested that pi-pi stacking interactions between the xanthene ring of Rh.B and the imidazole rings of ZIF-8 and electrostatic interactions between electron-deficient Zn centers and Rh.B predominantly contributed to the adsorption of Rh.B on the ZIF-8. The experimental and computations studies provide a new insight for the sophisticated design of ZIF-8 nanostructures for removing organic pollutants efficiently through the combined adsorption and degradation under solar light irradiation.
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