Application of DFT and TD-DFT on Langmuir Adsorption of Nitrogen and Sulfur Heterocycle Dopants on an Aluminum Surface Decorated with Magnesium and Silicon
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 | Computation | ||
| Dergi ISSN | 2079-3197 Dergi Bilgileri (2023) | ||
| Dergi Tarandığı Indeksler | ESCI, SCOPUS, Curation, Non-Essential Science Content, Reference Master, Sophia | ||
| Makale Dili | İngilizce | Basım Tarihi | 06-2023 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 29-05-2023 |
| Cilt / Sayı / Sayfa | 11 / 6 / 108–0 | DOI | 10.3390/computation11060108 |
| Makale Linki | https://www.mdpi.com/2079-3197/11/6/108 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| In this study, we investigated the abilities of nitrogen and sulfur heterocyclic carbenes of benzotriazole, 2-mercaptobenzothiazole, 8-hydroxyquinoline, and 3-amino-1,2,4-triazole-5-thiol regarding adsorption on an Al-Mg-Si alloy toward corrosion inhibition of the surface. Al-Si(14), Al-Si(19), and Al-Si(21) in the Al-Mg-Si alloy surface with the highest fluctuation in the shielding tensors of the “NMR” spectrum generated by intra-atomic interaction directed us to the most influence in the neighbor atoms generated by interatomic reactions of N → Al, O → Al, and S → Al through the coating and adsorbing process of Langmuir adsorption. The values of various thermodynamic properties and dipole moments of benzotriazole, 2-mercaptobenzothiazole, 8-hydroxyquinoline, and 3-amino-1,2,4-triazole-5-thiol adsorbed on the Al-Mg-Si increased by enhancing the molecular weight of these compounds as well as the charge distribution between organic compounds (electron donor) and the alloy surface (electron acceptor). Finally, this research can build up our knowledge of the electronic structure, relative stability, and surface bonding of various metal alloy surfaces, metal-doped alloy nanosheets, and other dependent mechanisms such as heterogeneous catalysis, friction lubrication, and biological systems. |
| Anahtar Kelimeler |
| 2-mercaptobenzothiazole | 3-amino-1,2,4-triazole-5-thiol | 8-hydroxyquinoline | Al-Mg-Si | benzotriazole | CAM-DFT | HOMO | IR | Langmuir adsorption | LUMO | NBO | NMR | ONIOM | UV–vis |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 15 |
| Scopus | 25 |
| Google Scholar | 29 |