期刊
CORROSION SCIENCE
卷 51, 期 8, 页码 1876-1878出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.corsci.2009.04.003
关键词
Steel; Modelling studies; Acid corrosion
Corrosion inhibition efficiencies of 3-amino-1,2,4-triazole (3-ATA), 2-amino-1,3,4-thiadiazole (2-ATDA), 5-(p-tolyl)-1,3,4-triazoIe (TTA), 3-amino-5-methylmercapto-1,2,4-triazole (3-AMTA) and 2-aminobenzimidazole (2-ABA) as corrosion inhibitors on steel in sodium chloride media were investigated by using semiempirical PM3 and density functional theory (DFT) methods. Quantum chemical parameters such as highest occupied molecular orbital energy (E-HOMO), lowest unoccupied molecular orbital energy (E-LUMO), energy gap (Delta E) and dipole moment (mu) have been calculated for these compounds by using semiempirical PM3 and 6-31G(d), 6-311G(d,p) DFT methods. It was found that theoretical data support the experimental results. (C) 2009 Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据