Abstract
PurposeThe 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/approachThe 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.FindingsThe calculation results showed that the inhibition efficiency of benzene nitriles on carbon steel in hydrochloric acid could be expressed by σN and ELUMO, and the greater σN absolute value and the lesser the value of ELUMO, then the greater the efficiency of the inhibitor. The regression equation for benzene nitriles is: η=2.665056−0.4447122ELUMO−10.92817σN r=0.9953128.Originality/valueThe paper offers insights into the application of the quantum chemistry calculation.
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