A combined experimental and theoretical study of (E)-ethyl 3-(4-methoxyphenyl)acrylate as corrosion inhibitor of iron in 1 M HCl solutions

doi:10.17675/2305-6894-2018-7-4-10

Cited by 5 publications

(4 citation statements)

References 26 publications

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“…Corrosion predominantly occurs in aqueous medium so the solvent effect was added using a polarized continuum model (PCM). Optimization of geometry inhibitors was not carried out on aqueous systems because it has a small effect on structural parameters and electronic energy [15][16][17][18][19].…”

Section: Methodsmentioning

confidence: 99%

Theoretical study of the substituent effect on corrosion inhibition performance of benzimidazole and its derivatives

Hadisaputra¹,

Purwoko²,

Wajdi³

et al. 2019

Int. J. Corros. Scale Inhib.

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The substituent effects of electron-donating and-withdrawing on the efficiency of corrosion inhibition of benzimidazole and its derivatives have been studied by density functional theory DFT and Møller-Plesset perturbation theory MP2 calculations at aqueous medium. For this investigation, the corrosion inhibition efficiencies of the protonated and non-protonated spesies of benzimidazole and its derivatives were correlated with molecular electronic properties: high occupied molecular orbital (HOMO) and low unoccuppied molecular orbital (LUMO) energies, ionization potential, electron affinity, electronegativity and fraction number of electron transfer. The dipole moment and interaction energy represent the total surface coverage and the strength of the adsorption of inhibitors on the metal surface. Natural bond orbital NBO analysis in term of the second order interaction energies were used to study the contributions of the active sites of inhibitors toward corrosion inhibition performances. The ionization potential of the inhibitors has a strong influence on the efficiency of corrosion inhibitors. It was found that the MP2 method accurately predicted the ionization potential while the DFT failed to mimic the ionization potential of the experimental results. The linear correlation was shown between electronic properties and corrosion inhibition efficiency. Electron donating substituents increase the corrosion inhibition efficiency, whereas electron withdrawing substituents give the opposite effect. The NH 2 substituent contributes highest, whereas NO 2 provides the weakest contribution to the corrosion inhibition efficiency for both non-protonated and protonated species of inhibitors. The second order interaction energy indicated that heteroatom at imidazole position was the main center of electron donating and they received simultaneously significant amount of electron back donation from the metal.

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Section: Methodsmentioning

confidence: 99%

Theoretical study of the substituent effect on corrosion inhibition performance of benzimidazole and its derivatives

Hadisaputra¹,

Purwoko²,

Wajdi³

et al. 2019

Int. J. Corros. Scale Inhib.

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show abstract

“…Table 2 shows the results obtained for the adsorption studies, the negative ΔG ads value which -33.21 kJ•mol -1 tells that the interaction between the molecules of AS and metal surface is mixed adsorption (both physisorption and chemisorption), accordingly we assume that the molecules of AS block the corrosion sites and prevent the reaction between the acid and metal surface (inhibits the metal dissolution), the calculations involved in this study are based on this assumption [27]. The negative value of enthalpy (ΔH ads ) refers to the exothermic adsorption, its value (<40 kJ•mol −1 ) is a furthermore indicator of the mixed type nature of adsorption process [28].…”

Section: Adsorption Isothermsmentioning

confidence: 99%

Azoisonicotinohydrazide derivative as carbon steel corrosion inhibitor in 1 M H2SO4: potentiostatic, adsorption isotherm and surface studies

2019

Int. J. Corros. Scale Inhib.

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The inhibition of carbon steel corrosion in acidic media (1 M, H 2 SO 4 ) by the new hydrazone derivative, namely N´-((E)-2-hydroxy-5-((E)-phenyldiazenyl)benzylidene)isonicotinohydrazide (AS), in combination with nonionic surfactant (Tween 80) have been investigated by electrochemical method (potentiostatic polarization) and surface analyses (scanning electron microscopy). The obtained results confirmed that the new compound (AS) acts as good carbon steel corrosion inhibitor in 1 M H 2 SO 4 . The effect of both concentration of AS and temperature have been studied. The highest recorded inhibition efficiency was 91.02% in the presence of 0.08 mM of AS at 323 K. The studied compound AS was effectively adsorbed on the carbon steel surface and the adsorption process obeys the Langmuir isotherms model with correlation coefficient around 0.92. The adsorption studies proved that the adsorption process is mixed type adsorption, spontaneous and exothermic process. The potentiostatic results indicated that the new corrosion inhibitor (AS) is a mixed type inhibitor with predominant anodic effect. The scanning electron microscope analyses confirmed the good performance of the used corrosion inhibitor (AS), the severe damage of the carbon steel specimen surface caused by the aggressive attack of the acid solution was found to be significantly reduced when treated with the acidic solution in the presence of AS.

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“…Many experimental studies on the efficiency of corrosion inhibition of natural product compounds have been carried out [5][6][7]. For example, alkaloids obtained from natural product extraction have high potential as good corrosion inhibitors [8][9][10].…”

Section: Introductionmentioning

confidence: 99%

Quantum Chemical and Monte Carlo Simulation Studies on Inhibition Performance of Caffeine and Its Derivatives against Corrosion of Copper

et al. 2020

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Performance tests on caffeine’s corrosion inhibition properties and their derivatives against copper corrosion have been previously reported experimentally using gravimetric and electrochemical analyses. The test was able to measure the efficiency of their corrosion inhibition accurately. However, the caffeine and its derivatives’ structure patterns and coating mechanisms when interacting with metals during copper corrosion inhibition have not been explained in detail by experimental studies. In the present study, the theoretical density functional study (DFT), ab initio MP2, and Monte Carlo simulation approaches explain the problem. The geometrical and quantum chemical parameters of inhibitors were compared under normal and protonated conditions in the gas and aqueous environments. Theoretical studies can accurately determine the molecule’s geometrical parameters and successfully explain the quantum parameters of inhibitors. Molecular dynamics are applied to study the mechanism of interaction between inhibitors and metal surfaces in an explicit water molecule environment. The energy absorption of caffeine and its derivatives on metal surfaces was linear, with quantum parameters calculated from the density functional theory and an ab initio approach. Furthermore, these theoretical study results align with the previously reported experimental studies published by de Souza et al. The inhibition efficiency ranking of studied molecules preventing copper corrosion was caffeine > theobromine > theophylline. This theoretical approach is expected to bridge the gap in designing effective corrosion inhibitors.

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A combined experimental and theoretical study of (E)-ethyl 3-(4-methoxyphenyl)acrylate as corrosion inhibitor of iron in 1 M HCl solutions

Cited by 5 publications

References 26 publications

Theoretical study of the substituent effect on corrosion inhibition performance of benzimidazole and its derivatives

Theoretical study of the substituent effect on corrosion inhibition performance of benzimidazole and its derivatives

Azoisonicotinohydrazide derivative as carbon steel corrosion inhibitor in 1 M H2SO4: potentiostatic, adsorption isotherm and surface studies

Quantum Chemical and Monte Carlo Simulation Studies on Inhibition Performance of Caffeine and Its Derivatives against Corrosion of Copper

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