Tribocorrosion Framework of (Iron, Nickel, Zinc)-Doped Graphene Nanosheet: New Sights into Sulfur Dioxide and Hydrogen Sulfide Removal Using DFT/TD-DFT Methods
Yazarlar (2)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Central Tehran Branch, İran
| Makale Türü | Özgün Makale (SCOPUS dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Bio and Tribo Corrosion | ||
| Dergi ISSN | 2198-4220 Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 09-2023 |
| Cilt / Sayı / Sayfa | 9 / 3 / – | DOI | 10.1007/s40735-023-00768-3 |
| Makale Linki | https://link.springer.com/article/10.1007/s40735-023-00768-3 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| Progress of largely selective and sensitive compounds is essential for removing two toxic gases of hydrogen sulfide (H2S) and sulfur dioxide (SO2).The effect of Iron (Fe), Nickel (Ni), and Zinc (Zn) doping of graphene (Gr) nanosheet (NS) on their adsorption for both H2S and SO2 gases has been investigated in this work using first-principles density-functional theory (DFT) computations. In this research, it has been investigated the ability of transition metals of iron, nickel, and zinc doping of Gr@NS for adsorption toxic gas of Sulfur Dioxide and Hydrogen Sulfide Removal. The Langmuir adsorption model with a three-layered ONIOM used CAM-B3LYP functional accompanying LANL2DZ and 6–31 + G (d,p) basis sets due to Gaussian 16 revision C.01 program on the complexes of H2S and SO2 → TM(Fe, Ni, Zn) doping of Gr nanosheet. The changes of charge density have shown the values of ∆QFe-doped = − 0.566 >> ∆QZn-doped … |
| Anahtar Kelimeler |
| (Fe, Ni, Zn) doping of Gr@NS | Gas sensor | H2S | Langmuir adsorption | ONIOM/DFT | SO2 | Toxic gases |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 17 |
| Google Scholar | 12 |