In-depth investigation of corrosion inhibition mechanism: Computational, electrochemical, and theoretical studies of vanillin meldrum's acid on mild steel surface in 1 M HCl

Vanillin Meldrum's acid (VanMA) was successfully synthesized and thoroughly examined using techniques like elemental analysis, FTIR, NMR, UV–Vis spectroscopies, and single crystal X-ray diffraction. It crystallizes in a triclinic crystal system under the P-1 space group. A quantitative analysis...

Full description

Bibliographic Details
Published in:Journal of Molecular Liquids
Main Author: Kamarul Baharin N.A.N.; Sheikh Mohd Ghazali S.A.I.; Sirat S.S.; Mohd Tajuddin A.; Pungot N.H.; Normaya E.; Mohd Kamarudin S.R.; Dzulkifli N.N.
Format: Article
Language:English
Published: Elsevier B.V. 2024
Online Access:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85209230886&doi=10.1016%2fj.molliq.2024.126390&partnerID=40&md5=43c9ee36a14688342f94c0df697ffab8
id 2-s2.0-85209230886
spelling 2-s2.0-85209230886
Kamarul Baharin N.A.N.; Sheikh Mohd Ghazali S.A.I.; Sirat S.S.; Mohd Tajuddin A.; Pungot N.H.; Normaya E.; Mohd Kamarudin S.R.; Dzulkifli N.N.
In-depth investigation of corrosion inhibition mechanism: Computational, electrochemical, and theoretical studies of vanillin meldrum's acid on mild steel surface in 1 M HCl
2024
Journal of Molecular Liquids
416

10.1016/j.molliq.2024.126390
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85209230886&doi=10.1016%2fj.molliq.2024.126390&partnerID=40&md5=43c9ee36a14688342f94c0df697ffab8
Vanillin Meldrum's acid (VanMA) was successfully synthesized and thoroughly examined using techniques like elemental analysis, FTIR, NMR, UV–Vis spectroscopies, and single crystal X-ray diffraction. It crystallizes in a triclinic crystal system under the P-1 space group. A quantitative analysis of the intermolecular interactions in the crystal structures was performed using Hirshfeld surface analysis, which reveals that H···H contacts are the most significant contributing 43.2 % and the O···H/H···O contacts contributing 36.2 % of the total Hirshfeld surfaces. VanMA proved effective as a corrosion inhibitor in 1 M HCl, demonstrating a 62.19 % inhibition efficiency at an optimal concentration of 0.1 mM. It creates a protective layer on mild steel surfaces, adhering to the Freundlich adsorption isotherm (R2 = 0.9983) and displaying a physical adsorption mechanism (−12.72 kJ/mol). The corrosion inhibition efficacy of VanMA (0.1 mM) decreases in 1 M HCl as the temperature increases from 303 to 383 K. A shift towards physisorption is indicated by the increase in activation energy (Ea) from 12.37 to 16.42 kJ/mol. VanMA's adsorption efficacy reduces at higher temperatures, increasing surface exposure and corrosion rates, but increasing activation enthalpy (ΔH° = 31.32 kJ/mol) and ΔS° = −113.63 J mol−1 K−1). The diameter of the semicircle rose as the concentration of VanMA increased, indicating that VanMA adsorption is responsible for the mild steel surface's greater resistance to corrosion with increasing Rct values from 224 to 641 Ω cm2 and decreasing capacitance double layer (Cdl) values from 4.480 × 10−5 to 1.560 × 10−5 μFcm2, confirming VanMA's efficacy as a corrosion inhibitor at 65.05 %. The SEM-EDX and AFM images show the smoother mild steel surface at 0.1 mM VanMA. VanMA was verified as a mixed-type inhibitor by showing shifts of less than 85 mV with respect to the blank PDP. The inhibition efficiency (IE%) increased up to 77.89 % while the icorr values decreased to 1.1850 × 10−5 A/cm2 as the VanMA concentration rose. In XPS, the presence of VanMA was identified by the presence of FeO (713.60 eV) and C[dbnd]O (287.93 eV), which signifies the adsorption of VanMA onto mild steel by the O atom and the negatively charged O ion via a mixed adsorption. DFT and Mulliken population analysis deduced that the VanMA interacted with the mild steel through mixed adsorption. VanMA adsorbs almost parallel to the Fe (1 1 0) surface, forming a barrier that protects from corrosion, according to the MD modeling. While the significant negative adsorption energy (−309.490 kcal/mol) verifies the stability and spontaneity of the adsorption process. © 2024 Elsevier B.V.
Elsevier B.V.
1677322
English
Article

author Kamarul Baharin N.A.N.; Sheikh Mohd Ghazali S.A.I.; Sirat S.S.; Mohd Tajuddin A.; Pungot N.H.; Normaya E.; Mohd Kamarudin S.R.; Dzulkifli N.N.
spellingShingle Kamarul Baharin N.A.N.; Sheikh Mohd Ghazali S.A.I.; Sirat S.S.; Mohd Tajuddin A.; Pungot N.H.; Normaya E.; Mohd Kamarudin S.R.; Dzulkifli N.N.
In-depth investigation of corrosion inhibition mechanism: Computational, electrochemical, and theoretical studies of vanillin meldrum's acid on mild steel surface in 1 M HCl
author_facet Kamarul Baharin N.A.N.; Sheikh Mohd Ghazali S.A.I.; Sirat S.S.; Mohd Tajuddin A.; Pungot N.H.; Normaya E.; Mohd Kamarudin S.R.; Dzulkifli N.N.
author_sort Kamarul Baharin N.A.N.; Sheikh Mohd Ghazali S.A.I.; Sirat S.S.; Mohd Tajuddin A.; Pungot N.H.; Normaya E.; Mohd Kamarudin S.R.; Dzulkifli N.N.
title In-depth investigation of corrosion inhibition mechanism: Computational, electrochemical, and theoretical studies of vanillin meldrum's acid on mild steel surface in 1 M HCl
title_short In-depth investigation of corrosion inhibition mechanism: Computational, electrochemical, and theoretical studies of vanillin meldrum's acid on mild steel surface in 1 M HCl
title_full In-depth investigation of corrosion inhibition mechanism: Computational, electrochemical, and theoretical studies of vanillin meldrum's acid on mild steel surface in 1 M HCl
title_fullStr In-depth investigation of corrosion inhibition mechanism: Computational, electrochemical, and theoretical studies of vanillin meldrum's acid on mild steel surface in 1 M HCl
title_full_unstemmed In-depth investigation of corrosion inhibition mechanism: Computational, electrochemical, and theoretical studies of vanillin meldrum's acid on mild steel surface in 1 M HCl
title_sort In-depth investigation of corrosion inhibition mechanism: Computational, electrochemical, and theoretical studies of vanillin meldrum's acid on mild steel surface in 1 M HCl
publishDate 2024
container_title Journal of Molecular Liquids
container_volume 416
container_issue
doi_str_mv 10.1016/j.molliq.2024.126390
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85209230886&doi=10.1016%2fj.molliq.2024.126390&partnerID=40&md5=43c9ee36a14688342f94c0df697ffab8
description Vanillin Meldrum's acid (VanMA) was successfully synthesized and thoroughly examined using techniques like elemental analysis, FTIR, NMR, UV–Vis spectroscopies, and single crystal X-ray diffraction. It crystallizes in a triclinic crystal system under the P-1 space group. A quantitative analysis of the intermolecular interactions in the crystal structures was performed using Hirshfeld surface analysis, which reveals that H···H contacts are the most significant contributing 43.2 % and the O···H/H···O contacts contributing 36.2 % of the total Hirshfeld surfaces. VanMA proved effective as a corrosion inhibitor in 1 M HCl, demonstrating a 62.19 % inhibition efficiency at an optimal concentration of 0.1 mM. It creates a protective layer on mild steel surfaces, adhering to the Freundlich adsorption isotherm (R2 = 0.9983) and displaying a physical adsorption mechanism (−12.72 kJ/mol). The corrosion inhibition efficacy of VanMA (0.1 mM) decreases in 1 M HCl as the temperature increases from 303 to 383 K. A shift towards physisorption is indicated by the increase in activation energy (Ea) from 12.37 to 16.42 kJ/mol. VanMA's adsorption efficacy reduces at higher temperatures, increasing surface exposure and corrosion rates, but increasing activation enthalpy (ΔH° = 31.32 kJ/mol) and ΔS° = −113.63 J mol−1 K−1). The diameter of the semicircle rose as the concentration of VanMA increased, indicating that VanMA adsorption is responsible for the mild steel surface's greater resistance to corrosion with increasing Rct values from 224 to 641 Ω cm2 and decreasing capacitance double layer (Cdl) values from 4.480 × 10−5 to 1.560 × 10−5 μFcm2, confirming VanMA's efficacy as a corrosion inhibitor at 65.05 %. The SEM-EDX and AFM images show the smoother mild steel surface at 0.1 mM VanMA. VanMA was verified as a mixed-type inhibitor by showing shifts of less than 85 mV with respect to the blank PDP. The inhibition efficiency (IE%) increased up to 77.89 % while the icorr values decreased to 1.1850 × 10−5 A/cm2 as the VanMA concentration rose. In XPS, the presence of VanMA was identified by the presence of FeO (713.60 eV) and C[dbnd]O (287.93 eV), which signifies the adsorption of VanMA onto mild steel by the O atom and the negatively charged O ion via a mixed adsorption. DFT and Mulliken population analysis deduced that the VanMA interacted with the mild steel through mixed adsorption. VanMA adsorbs almost parallel to the Fe (1 1 0) surface, forming a barrier that protects from corrosion, according to the MD modeling. While the significant negative adsorption energy (−309.490 kcal/mol) verifies the stability and spontaneity of the adsorption process. © 2024 Elsevier B.V.
publisher Elsevier B.V.
issn 1677322
language English
format Article
accesstype
record_format scopus
collection Scopus
_version_ 1818940550573719552