A theoretical study on the inhibition efficiencies of some amino acids as corrosion inhibitors of nickel

被引：145
作者：
Gece, Goekhan [1 ]
Bilgic, Semra [1 ]
机构：
[1] Ankara Univ, Fac Sci, Dept Phys Chem, TR-06100 Ankara, Turkey
来源：
CORROSION SCIENCE | 2010年 / 52卷 / 10期
关键词：
Acid solutions; Nickel; Modelling studies; Acid inhibition; EFFECTIVE CORE POTENTIALS; HYDROXY CARBOXYLIC-ACIDS; MOLECULAR CALCULATIONS; COPPER CORROSION; PITTING CORROSION; STAINLESS-STEEL; IRON CORROSION; HCL SOLUTIONS; MILD-STEEL; ADSORPTION;
D O I：
10.1016/j.corsci.2010.06.015
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
To clarify the inhibition efficiencies of a total of 12 amino acids for the corrosion of nickel in acidic medium, a density functional theory (OFT) study was carried out using the B3LYP/LANL2DZ method. Quantum chemical descriptors such as the energy of highest occupied molecular orbital (E-HOMO), energy of lowest unoccupied molecular orbital (E-LUMO). and the energy gap (Delta E) 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. (C) 2010 Elsevier Ltd. All rights reserved.
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收藏
页码：3435 / 3443
页数：9
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