Corrosion monitoring of mild steel in sulphuric acid solutions in presence of some thiazole derivatives - Molecular dynamics, chemical and electrochemical studies
Corrosion monitoring of mild steel in sulphuric acid solutions in presence of some thiazole derivatives - Molecular dynamics, chemical and electrochemical studies
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DOI：
10.1016/j.corsci.2009.05.023
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发表时间：
2009-09-01
影响因子：
8.3
通讯作者：
Amin, Mohammed A.
中科院分区：
文献类型：
--
作者：
Khaled, K. F.;Amin, Mohammed A.
采用分子动力学（MD）模拟方法研究了3种噻唑衍生物2-氨基-4-（对甲苯基）噻唑（APT）、2-甲氧基-1，3-噻唑（MTT）和噻唑-4-甲醛（TCA）在铁（110）表面的物理行为.从计算的结合能，APT表现出优先吸附在钢表面之间的三个测试噻唑衍生物。研究了3种噻唑类化合物在25 ℃ 0.5M H2SO 4溶液中对碳钢的缓蚀性能。在各种实验条件下进行测量，使用重量损失，塔菲尔极化和电化学阻抗谱。电化学频率调制（EFM）技术也在这里作出准确的测定的腐蚀速率和测试验证的塔菲尔外推法测量腐蚀速率。极化曲线表明，三种噻唑衍生物在0.5M硫酸溶液中对碳钢具有混合型缓蚀作用。EFM结果与其他传统的化学和电化学技术用于腐蚀速率测量。化学和电化学测量与计算研究一致，APT是测试的噻唑中最有效的抑制剂。(C)2009爱思唯尔有限公司保留所有权利。
The physical behavior of three selected thiazole derivatives, namely 2-Amino4-(p-tolyl)thiazole (APT), 2-Methoxy-1,3-thiazole (MTT) and Thiazole-4-carboxaldehyde (TCA) at iron (110) surface dissolved in aqueous solution were studied via molecular dynamics (MD) simulations. From the calculated binding energies, APT showed preferred adsorption on the steel surface among the three tested thiazole derivatives. The inhibition performance of the three thiazoles on the corrosion of mild steel in 0.5 M H2SO4 solutions was investigated at 25 degrees C. Measurements were conducted under various experimental conditions using weight loss, Tafel polarization and electrochemical impedance spectroscopy. Electrochemical frequency modulation (EFM) technique was also employed here to make accurate determination of the corrosion rates and test validation of the Tafel extrapolation method for measuring corrosion rates. Polarization curves showed that the three thiazole derivatives were of mixed-type inhibitors for mild steel corrosion in 0.5 M H2SO4 solution. EFM results were in agreement with other traditional chemical and electrochemical techniques used in corrosion rate measurements. Chemical and electrochemical measurements are consistent with computational study that APT is the most effective inhibitor among the tested thiazoles. (C) 2009 Elsevier Ltd. All rights reserved.