Monte Carlo Simulation and Electrochemical Assessment of Inhibitive Behavior of Pyrazole Derivative On Mild Steel in HCl Medium

Inhibitive performance of pyrazole derivative namely, 3,5-Diphenylpyrazole (DPP) on corrosion behavior of mild steel in 1.0 M HCl solution was investigated by means of electrochemical techniques, weight loss and Monte Carlo simulation. The increase in concentration shows a positive effect on inhibition efficiency. Inhibitor molecules directly adsorb at surface based on donor-acceptor interactions between the p-electrons of benzene, and nitrogen atoms and the vacant d-orbitals of iron atoms. According to the thermodynamic parameters, present inhibitor adsorb physicochemical. The potentiodynamic polarization shows that the pyrazole derivative is mixed type in nature. In this article, Monte Carlo simulation searches of the configurational space of iron (1 1 0) (substarte) - DPP (adsorbate) system to find low energy adsorption sites on both adsorbate and substrate system. The results indicated that DPP could adsorb on Fe surface through the nitrogen atoms and benzenes rings in its molecule.