Molecular modeling of organic corrosion inhibitors: Calculations, pitfalls, and conceptualization of molecule–surface bonding

Kokalj, Anton

doi:10.1016/j.corsci.2021.109650

Cited by 109 publications

(38 citation statements)

References 308 publications

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“…Also, due to the reorganization of complexes, their precipitation on the aluminum matrix occurs. Kokalj [ 45 ] has shown in several examples that during the adsorption of corrosion inhibitors, some bonds in the inhibitor molecule can be broken, and new bonds between inhibitors and metal atoms are formed.…”

Section: Resultsmentioning

confidence: 99%

Analysis of the Ce(III) chloride, Ce(III) nitrate, and Ce(III) propionate as corrosion inhibitor of the aluminum alloys in NaCl solution

Radojković

Marunkić

Milošević

et al. 2022

Materials & Corrosion

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Green corrosion inhibitors, Ce(III) chloride, Ce(III) nitrate, and Ce(III) propionate, were tested in NaCl solution with the aim to evaluate their inhibitory effect on 7049 aluminum alloy and to propose a mechanism of their inhibitive action. Corrosion properties of the formed inhibitor layer were analyzed using electrochemical impedance spectroscopy, while the pit formation resistance was analyzed using potentiodynamic polarization tests. Morphology of the formed pits was evaluated by scanning electron microscope/energy‐dispersive spectroscopy analysis. It was shown that Ce(III) propionate in NaCl solution has a noticeably higher protective ability than Ce(III) chloride and Ce(III) nitrate. The presence of cerium, propionate anions, and Al–O bonds in the inhibitive layer on the 7049 aluminum alloy surface was confirmed by X‐ray photoelectron spectroscopy analysis. This indicates the formation of Ce propionate complexes and bonds via oxygen atoms from carboxylate anions with the metal surface. Density‐functional theory methods were used for the geometry optimization of possible Ce propionate complexes as corrosion inhibitors.

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Section: Resultsmentioning

confidence: 99%

Analysis of the Ce(III) chloride, Ce(III) nitrate, and Ce(III) propionate as corrosion inhibitor of the aluminum alloys in NaCl solution

Radojković

Marunkić

Milošević

et al. 2022

Materials & Corrosion

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“…It can be seen obviously that the values of K ads gradually decrease with the increase of the temperature ranging from 303 to 363 K. As the temperature increases, the kinetic energy of the molecules increases, leading to a decrease in the adsorption capacity of the metal surface. From constant K ads , the adsorption free energy Δ G ads can be determined as follows 45 where R is the universal gas constant, T is the thermodynamic temperature, and 55.5 is the molar concentration of water. 45 The calculated Δ G ads values of DTZA and DPZA in a 363 K environment are −34.62 and −28.90 kJ·mol –1 , respectively.…”

Section: Resultsmentioning

confidence: 99%

“…From constant K ads , the adsorption free energy Δ G ads can be determined as follows 45 where R is the universal gas constant, T is the thermodynamic temperature, and 55.5 is the molar concentration of water. 45 The calculated Δ G ads values of DTZA and DPZA in a 363 K environment are −34.62 and −28.90 kJ·mol –1 , respectively. The adsorption energy of DTZA is more negative than that of DPZA.…”

Section: Resultsmentioning

confidence: 99%

Synthesis and Corrosion Inhibition Performance of Mannich Bases on Mild Steel in Lactic Acid Media

Zhang

et al. 2022

ACS Omega

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Heterocyclic Mannich bases, N -(3-oxo-3-phenylpro-pyl)thiazol-2-aminium chloride (DTZA) and N -(3-oxo-3-phenylpropyl)-1 H -pyrazol-3-aminium chloride (DPZA), were developed for the corrosion inhibition of N80 steel in a 15 wt % lactic acid solution. Weight loss measurements, electrochemical techniques, surface characterization, and theoretical calculations were combined to investigate their anticorrosion performance and mechanism. The results showed that DTZA exhibited a satisfactory inhibitor efficiency of 97.56% with a dosage of 0.15% at 363 K, while DPZA achieved only 58.3% under the same conditions. Adsorptions of both inhibitors on the metal surface followed the Langmuir model with physical and chemical adsorptions. Based on X-ray photoelectronic spectroscopy (XPS) analysis, DFT calculations, and molecular dynamics (MD) simulations, stronger interactions between DTZA and iron than those in the case of DPZA were revealed, leading to the formation of a compact protective film on the metal surface, which is attributed to the presence of a thiazole ring in the DTZA chemical structure.

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“…However, it is restricted to a few commercially attractive starting materials for these natural product classes, such as undecylenic acid and geraniol. For less reactive, but economically attractive substrates such as β-pinene, we obtained rather low yields of the corresponding phosphonic acid (9), and have therefore explored the direct radical hydrophosphinylation of β-pinene as a workaround [37]. We used the conditions outlined by Deprele and Montchamp [38] to convert β-pinene (10) with ammonium hypophosphite (Scheme 2).…”

Section: Synthesismentioning

confidence: 99%

“…In aqueous media, these compounds may be used either for applications at low pH [ 6 ] or at neutral and alkaline pH [ 7 ]. The mechanisms of action of these acidic corrosion inhibitors are heterogenous, often not well understood, and are highly dependent on the molecular structure of acid derivatives [ 8 , 9 ]. Metal surface binding is typically an important factor for corrosion protection with amphiphilic acids [ 4 , 10 , 11 , 12 ].…”

Section: Introductionmentioning

confidence: 99%

Natural Product-Derived Phosphonic Acids as Corrosion Inhibitors for Iron and Steel

et al. 2022

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Organic acids, typically derived from an oil-based value chain, are frequently used as corrosion inhibitors in industrial metal working fluids. The criteria for selection of these corrosion inhibitors have changed in the last decades, and are today not only performance-driven, but influenced by ecological considerations, toxicity and regulatory standards. We present scalable semisynthetic approaches to organic corrosion inhibitors based on phosphonic acids from renewable resources. They have been evaluated by chip filter assay, potentiodynamic polarization measurements, electrochemical impedance measurements and gravimetry for corrosion protection of iron and steel in an aqueous environment at slightly alkaline pH. The efficacy of several phosphonic acids tested was found to be strongly dependent on structural features influencing molecular self-assembly of protective layers, and the solubility of salts formed with di- and trivalent cations from the media or formed during corrosion. A carboxyphosphonic acid (derived from castor oil) was found to have remarkable anticorrosive effects in all media tested. We attribute the anticorrosion properties of this carboxyphosphonic acid to the formation of particularly stable protective layers on the metal surface. It might thus serve as a commercially attractive substitute for current acidic corrosion inhibitors, derived from renewable resources.

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Molecular modeling of organic corrosion inhibitors: Calculations, pitfalls, and conceptualization of molecule–surface bonding

Cited by 109 publications

References 308 publications

Analysis of the Ce(III) chloride, Ce(III) nitrate, and Ce(III) propionate as corrosion inhibitor of the aluminum alloys in NaCl solution

Analysis of the Ce(III) chloride, Ce(III) nitrate, and Ce(III) propionate as corrosion inhibitor of the aluminum alloys in NaCl solution

Synthesis and Corrosion Inhibition Performance of Mannich Bases on Mild Steel in Lactic Acid Media

Natural Product-Derived Phosphonic Acids as Corrosion Inhibitors for Iron and Steel

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