Development of New Pyrimidine Derivative Inhibitor for Mild Steel Corrosion in Acid Medium

被引：1
作者：
Benhiba F. [1 ,2 ]
Hsissou R. [3 ]
Abderrahim K. [4 ]
Serrar H. [3 ]
Rouifi Z. [1 ]
Boukhris S. [3 ]
Kaichouh G. [2 ]
Bellaouchou A. [2 ]
Guenbour A. [2 ]
Oudda H. [1 ]
Warad I. [5 ]
Zarrouk A. [2 ]
机构：
[1] Laboratory of Advanced Materials and Process Engineering, Faculty of Sciences, Ibn Tofail University, BP 242, Kenitra
[2] Laboratory of Materials, Nanotechnology, and Environment, Faculty of Sciences, Mohammed V University in Rabat, P.O. Box. 1014, Agdal-Rabat
[3] Laboratory of Organic and Inorganic Chemistry, Electrochemistry and Environment, Department of Chemistry, Faculty of Sciences, Ibn Tofail University, B.P. 242, Kenitra
[4] Surface Engineering Laboratory (L.I.S), Badji Mokhtar University, B.P. 12, Annaba
[5] Department of Chemistry, AN-Najah National University, PO Box 7, Nablus
来源：
Journal of Bio- and Tribo-Corrosion | 2022年 / 8卷 / 02期
关键词：
DFT; Electrochemical techniques; Mild steel; Molecular dynamics simulation; Pyrimidine derivative; SEM;
D O I：
10.1007/s40735-022-00637-5
中图分类号：
学科分类号：
摘要：
The anti-corrosion potency of 8-(4-methoxyphenyl)-3,6-dioxo-2-(p-tolyl)-3,6-dihydro-2H-thiazolo[3′,2′:2,3][1,2,4]triazolo[1,5-a]pyrimidine-7-carbonitrile (HTPC) was studied by electrochemical experiment measurements complemented by surface analysis using scanning electron microscopy. The DFT method is used to generate Frontier Molecular Orbitals. The study of interatomic interactions at the [MS (Fe (110))]/HTPC level was used using molecular dynamics (MD) simulation. The findings obtain by the electrochemical studies show that HTPC is effective against corrosion of mild steel in 1 M HCl medium with inhibiting efficiency obtained has a maximum value of 87.8% for HTPC concentration. The mixed-type corrosion inhibition mechanism of HTPC inhibitor was revealed by the potentio-dynamic polarization measurements at 303 K. Langmuir adsorption model illustrates that the adsorption of HTPC is mixed adsorption. The corrosion inhibition mechanism is explained by quantum chemical computations, molecular dynamics simulation and Mean Square Displacement. © 2022, The Author(s), under exclusive licence to Springer Nature Switzerland AG.
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