A study of corrosion inhibition of carbon steel in hydrochloric acid by some benzene nitriles using the quantum chemistry calculation

被引：1

作者：

Xie, Xuejun ^{[1
]}

Pang, Ling ^{[1
]}

Cao, Shunan ^{[1
]}

Yang, Wanqin ^{[1
]}

Yan, Min ^{[1
]}

Gong, Xunjie ^{[1
]}

Peng, Keru ^{[1
]}

机构：

[1] Wuhan Univ, Coll Dynam & Machinery, Wuhan 430072, Peoples R China

来源：

ANTI-CORROSION METHODS AND MATERIALS | 2007年 / 54卷 / 05期

关键词：

corrosion; corrosion inhibitors;

D O I：

10.1108/00035590710822116

中图分类号：

TF [冶金工业];

学科分类号：

0806 ;

摘要：

Purpose - The purpose of this paper is to present a study of corrosion inhibition of carbon steel in hydrochloric acid by some benzene nitriles using the quantum chemistry calculation. Design/methodology/approach - The molecular structure and inhibition mechanism, and the relationship between inhibition efficiency of some benzene nitriles on carbon steel in the hydrochloric acid, were studied from a microcosmic viewpoint using the quantum chemistry calculation. Findings - The calculation results showed that the inhibition efficiency of benzene nitriles on carbon steel in hydrochloric acid could be expressed by sigma(N) and E-LUMO, and the greater sigma(N) absolute value and the lesser the value of E-LUMO, then the greater the efficiency of the inhibitor. The regression equation for benzene nitriles is: eta = 2.665056 - 0.4447122E(LUMO) - 10.9281 sigma(N) r = 0.9953128. Originality/value - The paper offers insights into the application of the quantum chemistry calculation.

引用

页码：280 / 282

页数：3

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