In Silico-DFT Investigation of Nanocluster Alloys of Al-(Mg, Ge, Sn) Coated by Nitrogen Heterocyclic Carbenes as Corrosion Inhibitors
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 Cluster Science (Q2) | ||
| Dergi ISSN | 1040-7278 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Exp, SCOPUS, CCR Database, Chemistry Server Reaction Center, Curation, Current Contents Physical Chemical & Earth Sciences, Essential Science Indicators, Reaction Citation Index, Reference Master, Sophia | ||
| Makale Dili | İngilizce | Basım Tarihi | 11-2023 |
| Cilt / Sayı / Sayfa | 34 / 6 / 2901–2918 | DOI | 10.1007/s10876-023-02436-5 |
| Makale Linki | https://link.springer.com/article/10.1007/s10876-023-02436-5 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| Aluminum alloys with magnesium are broadly applied as structural materials for their high ductility and remarkable corrosion resistance. As the strongest alloys of this system have low stability specifications, the present research aims to investigate the probability of making strong of Al–Mg alloy by doping silicon, germanium and tin. This work presents an analysis of the influence of some organic heterocyclic inhibitors owing to Langmuir adsorption and DFT and TD-DFT method with different process parameters, on the corrosion resistance of aluminum alloy containing Al-X–Y (X = Mg, Y = Si, Ge, Sn). The ONIOM approach has been performed with a three-layered level of high by CAM-B3LYP theoretical function using 6–31 + G (2d,p) and LANL2DZ basis sets applying Gaussian 16 revision C.01; a medium semi-active part that consists of essential electronic contributions; and a low level part that has been … |
| Anahtar Kelimeler |
| Al-X–Y (X = Mg Y = Si Ge Sn) alloys nanosurface | Corrosion inhibitors | Langmuir adsorption | ONIOM; CAM-B3LYP/LANL2DZ,6–31 + G(2d,p) |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 52 |
| Scopus | 76 |
| Google Scholar | 80 |