Exploring of the Origanum Compactum essential oil as an ecofriendly corrosion inhibitor for mild steel in 1M HCl environment: Experimental, DFT, MD, DFTB and PDOS approaches

被引：8

作者：

Chaouche, Rajae ^{[1
]}

Tiskar, Malika ^{[2
]}

Larhlid, Ihsane ^{[2
]}

Ihamdane, Rachid ^{[2
]}

El Amri, Abdeslam ^{[1
]}

Mansour, Abdelkarim Ait ^{[3
,4
]}

Hsissou, Rachid ^{[5
]}

Salghi, Rachid ^{[3
,6
]}

Cheikhi, Nabil ^{[2
]}

Chaouch, Abdelaziz ^{[2
]}

Habsaoui, Amar ^{[1
]}

机构：

[1] Ibn Tofail Univ, Fac Sci, Lab Adv Mat & Proc Engn, BP 242, Kenitra 14000, Morocco

[2] Ibn Tofail Univ, Fac Sci, Dept Chem, Lab Organ Chem Catalysis & Environm, BP 133, Kenitra 14000, Morocco

[3] Univ Ibn Zohr, Lab Appl Chem & Environm, ENSA, POB 1136, Agadir 80000, Morocco

[4] Konkuk Univ, Coll Sanghur Life Sci, Dept Crop Sci, Seoul 05029, South Korea

[5] Chouaib Doukkali Univ, Fac Sci, Chem Dept, Lab Organ Chem Bioorgan & Environm, BP 20, El Jadida 24000, Morocco

[6] Euromed Univ Fes, Euromed Polytech Sch, Euromed Res Ctr, Ecocampus,Fes Meknes Rd, Fes 30030, Morocco

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2025年 / 1327卷

关键词：

Organium compactum; Corrosion inhibition; Mild steel; 1M HCl; Electrochemical study; Theoretical approaches; BENZIMIDAZOLE DERIVATIVES; ACIDIC MEDIA; CARBON-STEEL; SCHIFF-BASE; PERFORMANCE; ADSORPTION; SURFACE; AC;

D O I：

10.1016/j.molstruc.2024.141112

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Our objective of this investigation is to characterize the adsorption behavior of Origanum Compactum essential oil (OCEO) on mild steel (MS) in 1M HCl through a combination of experimental and theoretical approaches. Electrochemical assessments reveal notable impedance, demonstrating a peak efficiency of 90.3 % at 400 (ppm), while indicating OCEO functions as a cathodic and anodic inhibitor mixed-type, with a predilection for the cathodic reaction. Furthermore, the adsorption of this essential oil conforms to the Langmuir adsorption isotherm. Surface analyses, conducted via scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (EDS) are presented and analyzed. The adsorption mechanism and orientation of inhibitory chemical elements on MS surface is elucidated through various approaches DFT, MD simulations, DFTB and PDOS.

引用

页数：18

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