Zohreh Salarvand, M. Amirnasr, M. Talebian
2017
Citations
0
Influential Citations
305
Citations
Quality indicators
Journal
Corrosion Science
Abstract
Abstract The inhibition performance of 2-(2′-hydroxylphenyl)benzothiazole, ( 1 ), 2-(2′,5′-dihydroxyphenyl)benzothiazole, ( 2 ), and (4-benzothiazole-2-yl-phenyl)-dimethyl-amine, ( 3 ), has been investigated for mild steel in 1 M HCl. Notably, compound 3 shows 95% inhibition efficiency at 50 ppm (by weight) concentration. The adsorption of these compounds obeys the Langmuir adsorption isotherm with predominately chemisorption for 3 and comprehensive for 1 and 2 . Quantum chemical calculations predicted an inhibition order of 3 > 2 > 1 , is at odds with the experimental order due the structural effects. Molecular dynamic simulation revealed a nearly flat configuration for molecules on metal surface with negative binding energies in a sequence agreed by the experiments, 3 > 1 > 2 .