Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | 하산 르가즈 | - |
dc.date.accessioned | 2022-08-11T01:46:01Z | - |
dc.date.available | 2022-08-11T01:46:01Z | - |
dc.date.issued | 2021-12 | - |
dc.identifier.citation | JOURNAL OF MOLECULAR LIQUIDS, v. 344, Page. 117705-117705 | en_US |
dc.identifier.issn | 0167-7322 | - |
dc.identifier.uri | https://www.sciencedirect.com/science/article/pii/S0167732221024302 | - |
dc.identifier.uri | https://repository.hanyang.ac.kr/handle/20.500.11754/172329 | - |
dc.description.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. | en_US |
dc.description.sponsorship | This work was supported by the research fund of Hanyang University (HY-2020). | en_US |
dc.language.iso | en | en_US |
dc.publisher | ELSEVIER | en_US |
dc.subject | Zeolitic imidazolate frameworks | en_US |
dc.subject | First-principles DFT | en_US |
dc.subject | ZIF-8 | en_US |
dc.subject | ZIF-67 | en_US |
dc.subject | Adsorption | en_US |
dc.subject | Sulfur mustard | en_US |
dc.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 | en_US |
dc.type | Article | en_US |
dc.relation.volume | 344 | - |
dc.identifier.doi | 10.1016/j.molliq.2021.117705 | - |
dc.relation.page | 117705-117705 | - |
dc.relation.journal | JOURNAL OF MOLECULAR LIQUIDS | - |
dc.contributor.googleauthor | Lgaz, Hassane | - |
dc.contributor.googleauthor | Lee, Han-seung | - |
dc.relation.code | 2021005569 | - |
dc.sector.campus | E | - |
dc.sector.daehak | OFFICE OF ACADEMIC AFFAIRS[E] | - |
dc.sector.department | CENTER FOR CREATIVE CONVERGENCE EDUCATION | - |
dc.identifier.pid | hlgaz | - |
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