Adsorption mechanism of toxic heavy metal ions on oxygen-passivated nanopores in graphene nanoflakes
Yazarlar (3)
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Materials Science (Q2) | ||
| Makale Dili | – | Basım Tarihi | 01-2020 |
| Cilt / Sayı / Sayfa | 55 / 33 / 15826–15844 | DOI | 10.1007/s10853-020-05113-4 |
| Makale Linki | https://link.springer.com/article/10.1007/s10853-020-05113-4 | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
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| Özet |
| In this work, using density functional theory, we investigate the adsorption process of toxic metal ions (Hg2+, Cd2+, and Pb2+) on graphene nanoflakes (GNF) comprised of various sized oxygen-passivated nanopores to gain molecular insights into the ability of such surfaces in effectively removing the metal ions from contaminated environments. Thermodynamically, the adsorption of these ions on the oxygen-passivated nanopores is shown to be more energetically favorable than that on the pristine surface. The dispersion corrected adsorption energy calculations indicate Hg2+ ion to have the highest and Pb2+ ion the lowest affinities for interaction with such surfaces (Hg2+ > Cd2+ > Pb2+). The highest adsorption of Hg2+ and Cd2+ ions on the surfaces is seen in the 12-crown-3…Hg2+ (− 382.9 kcal/mol) and 12-crown-3…Cd2+ (− 314.7 kcal/mol) complexes, while Pb2+ ion shows the highest adsorption … |
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BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 21 |