Theoretical Studies on Mild Steel Corrosion Inhibition by 5- Substituted 1H-Tetrazoles in Acidic Media
Yazarlar (3)
Mahmud Ibrahim Elusta
Kastamonu Üniversitesi, Türkiye
Kastamonu Üniversitesi, Türkiye
Prof. Dr. Murat Alper Başaran Alanya Alaaddin Keykubat University, Türkiye
Prof. Dr. Fatma Kandemirli Kastamonu Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | International Journal of Electrochemical Science (Q4) | ||
| Dergi ISSN | 1452-3981 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 03-2019 |
| Cilt / Sayı / Sayfa | 14 / 3 / 2743–2756 | DOI | 10.20964/2019.03.46 |
| Makale Linki | http://www.electrochemsci.org/abstracts/vol14/140302743.pdf | ||
| UAK Araştırma Alanları |
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| Özet |
| In this theoretical study, calculations for the three types of the tetrazole which are 2-(1H-Tetrazole-5-yl)-3-phenylacrylonitrile, 2-(1H-Tetrazole-5-yl)-3-(4-nitrophenylacrylonitrile), and 2-(1H-Tetrazole-5-yl)-3-(4- hydroxyphenyl acrylonitrile) showing the corrosion inhibition efficiency on mild steel in 1M HCl were carried out with the Density Functional Theory (DFT) at the B3LYP functionals with the use of 6-311g (d, p) basis set. Calculated parameters such as Ehomo, Elumo, energy gap, electronegativity (χ), chemical potential (μ), hardness (η), softness (S), electrophilicity, electrofugality, nucleofugality, Proton affinity, polarizability and hyperpolarizability. The correlation and regression analysis have been conducted to determine which descriptors have effect on inhibition efficiency. Both the theoretical results and experimental data are in accordance based on the inhibition efficiency. |
| Anahtar Kelimeler |
| Corrosion | DFT | Inhibition efficiency | Theoretical study |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 2 |
| Google Scholar | 15 |