The ability of twisted nanographene for removal of Pb2+, Hg2+ and Cd2+ ions from wastewater: Computational study

Cited 1 time in webofscience Cited 0 time in scopus
  • Hit : 66
  • Download : 0
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.
Publisher
SPRINGER
Issue Date
2023-08
Language
English
Article Type
Article
Citation

JOURNAL OF MOLECULAR MODELING, v.29, no.8

ISSN
1610-2940
DOI
10.1007/s00894-023-05667-5
URI
http://hdl.handle.net/10203/311483
Appears in Collection
RIMS Journal Papers
Files in This Item
There are no files associated with this item.
This item is cited by other documents in WoS
⊙ Detail Information in WoSⓡ Click to see webofscience_button
⊙ Cited 1 items in WoS Click to see citing articles in records_button

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0