Transition metal (X = Mn, Fe, Co, Ni, Cu, Zn)-doped graphene as gas sensor for CO2 and NO2 detection: a molecular modeling framework by DFT perspective
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 (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Modeling (Q3) | ||
| Dergi ISSN | 1610-2940 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Exp, SCOPUS, Curation, Current Contents Life Sciences, Current Contents Physical Chemical & Earth Sciences, Essential Science Indicators, Reference Master, Sophia | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2023 |
| Cilt / Sayı / Sayfa | 29 / 4 / 119–0 | DOI | 10.1007/s00894-023-05526-3 |
| Makale Linki | https://link.springer.com/article/10.1007/s00894-023-05526-3 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| ContextIn this research, CO2 and NO2 adsorption on doped nanographene (NG) sheets with transition metals (Fe, Ni, Zn) and (Mn, Co, Cu), respectively, have been applied for scavenging of these toxic gases as the environmental pollutants. The values of changes of atomic charge density have illustrated a more significant charge transfer for Ni-doped C-NG through CO2 adsorption and a more remarkable charge transfer for Co-doped C-NG through NO2 adsorption. The data of NMR spectroscopy has depicted several fluctuations around the graph of Zn-doped on the nanographene surface. The thermodynamic results from IR spectroscopy have indicated that values are almost similar for doped metal transitions of Mn, Co, and Cu on the C-NG nanosheet, while has the largest gap of Gibbs free energy adsorption with dipole moment.MethodsThe Langmuir adsorption model … |
| Anahtar Kelimeler |
| (Fe, Ni, Zn) @C-NG | (Mn, Co, Cu) @C-NG | CO2 | Gas sensor | Langmuir adsorption | NO2 | ONIOM/CAM |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 92 |
| Scopus | 118 |
| Google Scholar | 130 |