کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1470840 | 990335 | 2010 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A theoretical study on the inhibition efficiencies of some amino acids as corrosion inhibitors of nickel
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
To clarify the inhibition efficiencies of a total of 12 amino acids for the corrosion of nickel in acidic medium, a density functional theory (DFT) study was carried out using the B3LYP/LANL2DZ method. Quantum chemical descriptors such as the energy of highest occupied molecular orbital (EHOMO), energy of lowest unoccupied molecular orbital (ELUMO), and the energy gap (ΔE) were calculated. Equations were proposed using linear regression analysis to determine the most effective parameter on inhibition efficiency. The theoretically obtained results were found to be consistent with the experimental data reported.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Corrosion Science - Volume 52, Issue 10, October 2010, Pages 3435–3443
Journal: Corrosion Science - Volume 52, Issue 10, October 2010, Pages 3435–3443
نویسندگان
Gökhan Gece, Semra Bilgiç,