Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1 M HCl

被引：317
作者：
Musa, Ahmed Y. [1 ,2 ]
Jalgham, Ramzi T. T. [2 ]
Mohamad, Abu Bakar [2 ]
机构：
[1] Univ Western Ontario, Dept Chem, London, ON N6A 5B7, Canada
[2] Univ Kebangsaan Malaysia, Dept Chem & Proc Engn, Bangi 43600, Selangor, Malaysia
来源：
CORROSION SCIENCE | 2012年 / 56卷
关键词：
Mild steel; Modeling studies; Acid inhibition; SULFURIC-ACID; NITRIC-ACID; TRIAZOLE DERIVATIVES; ADSORPTION BEHAVIOR; COPPER; SIMULATION; NICKEL; QSAR;
D O I：
10.1016/j.corsci.2011.12.005
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The abilities of phthalazine derivatives, including phthalazine (PT), phthalazone (PTO) and phthalhydrazide (PTD), to inhibit the corrosion of mild steel in 1 M HCl at 30 degrees C were studied using electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization measurements. Theoretical calculations were performed to investigate the electronic structures of the PT derivatives. Our results showed that the inhibition efficiencies of these derivatives improved with increases in concentration. The data also showed that PTD < PT < PTO in terms of the inhibiting efficiency. Theoretical calculations also revealed that PTO is expected to be the best inhibitor among the studied phthalazine derivatives. (C) 2011 Elsevier Ltd. All rights reserved.
引用
收藏
页码：176 / 183
页数：8
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