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Computational investigation on interaction mechanism of sulfur mustard adsorption by zeolitic imidazolate frameworks ZIF-8 and ZIF-67: Insights from periodic and cluster DFT calculations

Title
Computational investigation on interaction mechanism of sulfur mustard adsorption by zeolitic imidazolate frameworks ZIF-8 and ZIF-67: Insights from periodic and cluster DFT calculations
Author
하산 르가즈
Keywords
Zeolitic imidazolate frameworks; First-principles DFT; ZIF-8; ZIF-67; Adsorption; Sulfur mustard
Issue Date
2021-12
Publisher
ELSEVIER
Citation
JOURNAL OF MOLECULAR LIQUIDS, v. 344, Page. 117705-117705
Abstract
Zeolitic imidazolate frameworks (ZIFs) have attracted significant attention as excellent materials for removing toxic substances from wastewater. Herein, a comprehensive first-principles and cluster DFT study was performed to investigate the interaction mechanism of sulfur mustard (HD) simulant, 2-chloroethyl ethyl sulfide (CEES) with ZIF-8 and ZIF-67. The primitive cell of ZIF-8 was optimized using some exchange functional methods, and excellent agreement between experimental and computed cell parameters was found using revised PBE functional. The optimization of several conformations by first-principles DFT calculations showed that the CEES molecule is favorably adsorbed into ZIFs. The adsorption was found to be due to long-range interactions between the CEES molecule and ZIFs' framework. The charge density difference (CDD) iso-surfaces showed no evidence of coordination between CEES molecule and ZIFs, confirming the physisorption mechanism. The ZIF-67 framework showed more negative adsorption energy compared to ZIF-8. On the other hand, cluster DFT calculations showed that clusters with open metal defects could electrostatically interact with the CEES molecule through electron-deficient metal centers. The present conclusions can be used as a reference for the future design of ZIF-based adsorbents.
URI
https://www.sciencedirect.com/science/article/pii/S0167732221024302https://repository.hanyang.ac.kr/handle/20.500.11754/172329
ISSN
0167-7322
DOI
10.1016/j.molliq.2021.117705
Appears in Collections:
OFFICE OF ACADEMIC AFFAIRS[E](교무처) > Center for Creative Convergence Education(창의융합교육원) > Articles
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