| Yazarlar |
| 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 |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | Uluslararası alan indekslerindeki dergilerde yayımlanan tam makale |
| Dergi Adı | Journal of Bio-and Tribo-Corrosion |
| Dergi Tarandığı Indeksler | |
| Makale Dili | İngilizce |
| Basım Tarihi | 09-2023 |
| Cilt No | 9 |
| Sayı | 3 |
| Sayfalar | 47 / 0 |
