DC Field | Value | Language |
---|---|---|
dc.contributor.author | Feng, Jie | ko |
dc.contributor.author | Wu, Jianfu | ko |
dc.date.accessioned | 2023-08-14T06:00:46Z | - |
dc.date.available | 2023-08-14T06:00:46Z | - |
dc.date.created | 2023-08-14 | - |
dc.date.issued | 2023-08 | - |
dc.identifier.citation | JOURNAL OF MOLECULAR MODELING, v.29, no.8 | - |
dc.identifier.issn | 1610-2940 | - |
dc.identifier.uri | http://hdl.handle.net/10203/311483 | - |
dc.description.abstract | ContextHeavy metal ion removal from wastewater has become a global concern due to its extensive negative effects on human health and the environment. The density functional theory is employed to investigate the possibility of removing Pb2+, Hg2+, and Cd2+ ions from wastewater using nano-graphene. Researchers have shown that NG can efficiently remove heavy metals from media. Additionally, it was shown that the adsorption of Pb2+, Hg2+, and Cd2+ ions might reduce the large pristine NG (HOMO-LUMO) gap.MethodsHSE06 may accurately represent NG electrical characteristics. The DFT-D3 method was also used to account for Van der Waals interactions in the present study. The results demonstrated that charge transfer and binding energy remained greater in cation-NG systems with greater electron transfer rates. Pb2+, Hg2+, and Cd2+ adsorption results indicated that E-gap was significantly reduced by 68%, 15%, and 21%, respectively. The Pb2+@NG complex exhibited the strongest oscillator strength. This may be explained by the enormous occupation number difference between the 2px orbital of the C atoms and the 6 s orbital of the Pb2+ cations. The greater E-bin value of Pb2+@NG is consistent with the increased predicted redshifts (199 nm). DFT (hybrid functional HSE06) studies that rely on time showed that the relevant complexes have "ligand-to-metal charge transfer" excitations. In general, it was found that Pb2+@NG had the greatest k value, binding energy, redshifts, and charge transfer rate among the complexes. The theoretical insights of this study may influence experimental efforts to identify NG-based compounds that are effective and efficient at removing pollutants from wastewater. | - |
dc.language | English | - |
dc.publisher | SPRINGER | - |
dc.title | The ability of twisted nanographene for removal of Pb2+, Hg2+ and Cd2+ ions from wastewater: Computational study | - |
dc.type | Article | - |
dc.identifier.wosid | 001036007400001 | - |
dc.identifier.scopusid | 2-s2.0-85165867005 | - |
dc.type.rims | ART | - |
dc.citation.volume | 29 | - |
dc.citation.issue | 8 | - |
dc.citation.publicationname | JOURNAL OF MOLECULAR MODELING | - |
dc.identifier.doi | 10.1007/s00894-023-05667-5 | - |
dc.contributor.localauthor | Wu, Jianfu | - |
dc.contributor.nonIdAuthor | Feng, Jie | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | Removal | - |
dc.subject.keywordAuthor | Adsorption | - |
dc.subject.keywordAuthor | Nano-graphene | - |
dc.subject.keywordAuthor | Pollutants | - |
dc.subject.keywordAuthor | Heavy metal ions | - |
dc.subject.keywordAuthor | Wastewater | - |
dc.subject.keywordPlus | ELECTRONIC RESPONSE | - |
dc.subject.keywordPlus | ADSORPTION | - |
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