Substituents effects on the corrosion inhibition performance of pyrazolone against carbon steels: quantum chemical and Monte Carlo simulation studies

• S. Hadisaputra¹, A.A. Purwoko¹ and S. Hamdiani²

¹ Chemistry Education Division, University of Mataram, Jalan Majapahit 62, Mataram, 83125, Indonesia
² Department of Applied Chemistry, Chaoyang University of Technology, No. 168, Jifeng E. Rd., Wufeng District, Taichung 41349, Taiwan

Abstract: A quantum chemical and Monte Carlo simulation study on substituents’ effect on the corrosion inhibition performance of pyrazolone derivatives has been carried out in gas and aqueous phases. Previously, experimental tests of the corrosion inhibition performance of targeted pyrazolone derivatives have been published. However, the experimental study has not explained the mechanism of inhibition of corrosion on metal surfaces. Density functional theory, ab initio MP2 and Monte Carlo simulation are applied as a bridge to understanding the corrosion inhibition mechanism. The interaction patterns and corrosion inhibition mechanisms of pyrazolone derivatives were described using the inhibitor, quantum chemical parameters, Fukui function, and natural bond orbital analysis in the neutral and protonated inhibitor states. A good correlation between the experiment’s corrosion inhibition results and the theoretical adsorption energy was obtained and the second-order interaction energy from NBO analysis. The results of the theoretical study are in line with previously published experimental studies. The theoretical research is expected to bridge the gap in designing an effective corrosion inhibitor.

Keywords: DFT, ab initio, corrosion inhibition, pyrazolone, Monte Carlo simulation

Int. J. Corros. Scale Inhib., 2021, 10, no. 1, 419-440 PDF (833 K)
doi: 10.17675/2305-6894-2021-10-1-24

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