Formamidine-Based Thiuram Disulfides as Efficient Inhibitors of Acid Corrosion of Mild Steel: Electrochemical, Surface, and Density Functional Theory/Monte Carlo Simulation Studies

[Image: see text] Electrochemical, surface, and density functional theory (DFT)/Monte Carlo (MC) simulation studies were used in investigating the characteristics of N,N′-(disulfanne-1,2-dicarbonothioyl)bis(N,N′-bis(2,6-dimethylphenyl)formimidamide) (DS1), N,N′-(disulfanne-1,2-dicarbonothioyl)bis(N,N′-bis(2,6-diisopropylphenyl)formimidamide) (DS2), N,N′-(disulfanne-1,2-dicarbonothioyl)bis(N,N′-dimesitylformimidamide) (DS3), and N,N′-(disulfanne-1,2-dicarbonothioyl)bis(N,N′-bis(2,6-dichlorophenyl)formimidamide) (DS4) as inhibitors of acid corrosion of mild steel. The inhibitors were found to effectively reduce the rates of steel dissolution at the anode as well as cathodic hydrogen evolution. The order of inhibition efficiencies of studied compounds is DS1 (PDP/LPR/EIS: 98.60/97.98/96.94%) > DS2 (PDP/LPR/EIS: 98.36/96.86/96.90%) > DS3 (PDP/LPR/EIS: 94.66/87.44/94.30%) > DS4 (PDP/LPR/EIS: 83.57/77.02/75.17%) at 1.00 mM, and the overall efficiencies appeared to depend on the molecular and electronic structures of the compounds. The compounds offered high resistance to charge transfer across the electrode/electrolyte system by forming adsorbed film whose resistance increased with an increase in concentration. Findings suggested that the adsorption process involved combined chemisorption and physisorption. DFT calculations and MC simulations provided theoretical justifications for the experimental results.