Corrosion Study of Mild Steel in Aqueous Sulfuric Acid Solution Using 4-Methyl-4H-1,2,4-Triazole-3-Thiol and 2-Mercaptonicotinic Acid-An Experimental and Theoretical Study.

ABSTRACT: The corrosion behavior of mild steel in 0.1 M aqueous sulfuric acid medium has been studied using weight loss, potentiodynamic polarization measurements, quantum chemical calculations, and molecular dynamic simulations in the presence and absence of 4-methyl-4H-1,2,4-triazole-3-thiol and 2-mercaptonicotinic acid. Potentiodynamic measurements indicate that these compounds mostly act as mixed inhibitors due to their adsorption on the mild steel surface. The goal of the study was to use theoretical calculations to better understand the inhibition. Monte Carlo simulation was used to calculate the adsorption behavior of the studied molecules onto Fe (1 1 1) and Fe₂O₃ (1 1 1) surface. The molecules were also studied with the density functional theory (DFT), using the B3LYP

SUBMITTER: Mehmeti VV 

PROVIDER: S-EPMC5609597 | biostudies-literature | 2017

REPOSITORIES: biostudies-literature