Quantum chemical studies on the some inorganic corrosion inhibitors

被引：85

作者：

Sayin, Koray ^{[1
]}

Karakas, Duran ^{[1
]}

机构：

[1] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey

来源：

CORROSION SCIENCE | 2013年 / 77卷

关键词：

Modeling studies; Oxide coating; Oxidation; MILD-STEEL; PITTING CORROSION; CARBON-STEEL; DERIVATIVES; MOLYBDATE; SURFACE; PASSIVATION; NITRATE; SALTS; IRON;

D O I：

10.1016/j.corsci.2013.07.023

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Some quantum chemical parameters were calculated by using Hartree-Fock (HF) approximation, Density Functional Theory (DFT/B3LYP) and Moller Plesset perturbation theory (MP3) methods at LANL2DZ, LANL2MB and SOD levels in gas phase and water for dichromate (Cr2O72-), chromate (CrO42-), tungstate (WO42-), molybdate (MoO42-), nitrite (NO2-) and nitrate (NO3-) which are used as inorganic corrosion inhibitors. All theoretical results and experimental inhibition efficiencies of inhibitors were subjected to correlation analyses. In a summary, MP3/SDD level in water was found as the best level. In this level, the inhibition efficiency ranking was found as CrO42- > WO42- > MoO42- > Cr2O72- > NO2- approximate to NO3-. (C) 2013 Elsevier Ltd. All rights reserved.

引用

页码：37 / 45

页数：9

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