To understand the fundamental principles that control the corrosion inhibition mechanism, ab initio quantum-mechanical calculations have been performed on three corrosion inhibitors and their reaction products resulting from hydrogen atom attack. The results of these calculations and electron population analysis are correlated with experimental corrosion-test data. Based on this correlated data, a reaction for the inhibition mechanism is suggested, factors controlling inhibition effectiveness are determined, and recommendations are made for improved corrosion inhibitors.

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