Doping of Graphene Nanostructure with Iron, Nickel and Zinc as Selective Detector for the Toxic Gas Removal: A Density Functional Theory Study
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
(ESCI dergilerinde yayınlanan tam makale)
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| Dergi Adı | C Journal of Carbon Research | ||
| Dergi ISSN | 2311-5629 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | ESCI, SCOPUS, Curation, Non-Essential Science Content, Reference Master, Sophia | ||
| Makale Dili | İngilizce | Basım Tarihi | 03-2023 |
| Cilt / Sayı / Sayfa | 9 / 1 / 20–0 | DOI | 10.3390/c9010020 |
| Makale Linki | https://doi.org/10.3390/c9010020 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| In this research, the ability of transition metals (TM)-doped graphene nanosheets to adsorb the toxic gas CO has been investigated. The Langmuir adsorption model was used, with a three-layered ONIOM, using the CAM-B3LYP functional accompanying the LANL2DZ and 6-31+G (d,p) basis sets, and using the Gaussian 16 revision C.01 program, on the complexes of CO adsorbed on (Fe, Ni, Zn)-doped graphene nanosheets. The order of the changes of charge density for the Langmuir adsorption of CO on Fe-doped, Ni-doped, and Zn-doped graphene nanosheets has been investigated. This shows the greatest change of charge density for the Ni-doped graphene nanosheet. However, based on NMR spectroscopy, sharp peaks around the Ni-doped area on the surface of the graphene nanosheet have been observed. In addition, the Ni-doped graphene nanosheet has a large effect on the bond orbitals of C-Ni in the adsorption of CO, having the maximum occupancy. The values of ΔGadso, calculated through IR, showed that ΔGads,CO→ Fe-doped GRo has the highest value, because of a charge density transfer from the oxygen atom in carbon monoxide to the Fe-doped graphene nanosheet. The frontier molecular orbitals, HOMO and LUMO, and the band energy gap accompanying some chemical reactivity parameters, have revealed the attributes of the molecular electrical transport of (Fe, Ni, Zn)-doped graphene nanosheets for the adsorption of CO. As a result, since a CO molecule interacts simultaneously with a Fe, Ni, or Zn atom and the C-C nanosheet, at first it might be separated, as in this state a CO atom constructs a physical bond with … |
| Anahtar Kelimeler |
| (Fe, Ni, Zn)-doped/GSs | CO | HOMO | IR | LUMO | NMR | ONIOM/DFT | toxic gases | UV-VIS |
