Formamidine-Based Thiuram Disulfides as Efficient Inhibitors of Acid Corrosion of Mild Steel: Electrochemical, Surface, and Density Functional Theory/Monte Carlo Simulation Studies
Ekemini D. Akpan, Segun D. Oladipo, Taiwo W. Quadri, Lukman O. Olasunkanmi, Esther E. Nwanna, Bernard Omondi, Eno E. Ebenso
Abstract
(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.
Topics & Concepts
Monte Carlo methodDensity functional theoryElectrochemistryCorrosionChemistryComputational chemistryMaterials scienceMetallurgyMathematicsPhysical chemistryElectrodeStatisticsCorrosion Behavior and InhibitionConcrete Corrosion and DurabilityThermal and Kinetic Analysis