Molecular dynamics and quantum chemical calculation studies on 4,4-dimethyl-3-thiosemicarbazide as corrosion inhibitor in 2.5 M H2SO4

作者：Musa Ahmed Y^*; Kadhum Abdul Amir H; Mohamad Abu Bakar; Takriff Mohd Sobri

来源：Materials Chemistry and Physics, 2011, 129(1-2): 660-665.

DOI：10.1016/j.matchemphys.2011.05.010

• Ab initio calculations
• Molecular dynamics
• Electrochemical techniques
• Corrosion test

The inhibition of mild steel corrosion in a 2.5 M H2SO4 solution by 4,4-dimethyl-3-thiosemicarbazide (DTS) was studied at 30 degrees C using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). Quantum chemical parameters were calculated for DTS using PM3-SCF method. The molecular dynamic method was performed to simulate the adsorption of the DTS molecules on Fe surface. Results showed that DTS performed excellent as inhibitor for mild steel corrosion in a 2.5 M H2SO4 solution and indicated that the inhibition efficiencies increase with the concentration of inhibitor. Theoretical results indicated that DTS could adsorb on the mild steel surface firmly through heteroatoms.

• 出版日期2011-9-15