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Experimental and theoretical study of corrosion inhibition performance of N-phenylthiourea for mild steel in hydrochloric acid and sodium chloride solution

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Abstract

The corrosion inhibition performance of N-phenylthiourea for mild steel in solutions of 1.0 M hydrochloric and 3.5% wt. sodium chloride was investigated using tandem potentiodynamic polarization curves, scanning electron microscope analysis and quantum chemical calculations. The inhibition efficiency values of N-phenylthiourea in acidic solution and in salt solution were 94.95% and 55.70%, respectively. The results show that the corrosion inhibitor ability of N-phenylthiourea was better than that of urotropine under the same conditions. The adsorption of N-phenylthiourea on the mild steel electrode surface obeys the Langmuir adsorption isotherm in acidic solution and modified Langmuir adsorption isotherm in salt solution. The results of quantum chemical calculations and molecular dynamics simulations were found to be in accord with experimental data.

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Acknowledgments

This research is funded by Viet Nam National Science and Technology Development (NAFOSTED) under grant number 104.06-2016.03. We also thank Nguyen Minh Thong, University of Danang, Campus in Kontum, Vietnam for the calculations of Fukui functions.

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  1. Department of Chemistry, College of Education, Hue University, Hue City, Viet Nam

    Dinh Quy Huong & Tran Duong

  2. Department of Chemistry, The University of Danang, University of Science and Technology, Danang City, Vietnam

    Pham Cam Nam

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Huong, D.Q., Duong, T. & Nam, P.C. Experimental and theoretical study of corrosion inhibition performance of N-phenylthiourea for mild steel in hydrochloric acid and sodium chloride solution. J Mol Model 25, 204 (2019). https://doi.org/10.1007/s00894-019-4084-6

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