DFT computations and molecular dynamics investigations on conformers of some pyrazinamide derivatives as corrosion inhibitors for aluminum

Ammouchi, Nesrine; Allal, Hamza; Belhocine, Youghourta; Bettaz, Sarah; Zouaoui, Emna

doi:10.1016/j.molliq.2019.112309

Cited by 63 publications

(30 citation statements)

References 58 publications

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“…The low energy gap value indicates that the molecule requires low energy to release electrons from the HOMO orbital to the LUMO orbital. The low energy gap indicates that the inhibitor molecule has a high level of reactivity, so the corrosion inhibition rate is good [33] [34]. The electronic energy values of several natural extract compounds are shown in Table 2 To obtain the correlation between the electronic properties of the inhibitor molecule and the corrosion inhibition potential, quantum chemical calculations were carried out.…”

Section: Egap = Elumo -Ehomomentioning

confidence: 99%

Investigation of Natural Extracts as Green Corrosion Inhibitors in Steel Using Density Functional Theory

Akrom¹

2022

J. Teori Apl. Fis.

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Steel is a material that has low resistance to corrosion when interacting with a corrosive environment. The application of natural extracts as green inhibitors is able to provide good performance in inhibiting corrosion of steel with high inhibition efficiency. Natural extracts that are effective and efficient as corrosion inhibitors on steel are those which in their compound structure contain heteroatom groups (such as O, N, S, P) and aromatic rings. This work provides an important comparative overview for the development of green inhibitor natural extracts in steel. The results of theoretical studies based on quantum mechanics with the DFT method at the atomic level based on molecular orbitals, chemical quantum parameters, and adsorption characteristics show results that are in accordance with experimental studies. The frontier molecular orbital (FMO) plot shows the distribution of electron density in the HOMO-LUMO region as a predictor of the active site of the inhibitor molecule interacting with the steel surface. Quantum chemical parameters such as ionization potential (I), electron affinity (A), absolute electronegativity (χ), hardness (η), softness (σ), fraction of electrons transferred (ΔN), electrophilicity (ɷ), and electron backdonation (ΔEback-donation) was calculated to obtain a correlation between the electronic properties of the inhibitor molecule and the corrosion inhibition potential. The results of the calculation of the quantum chemical parameters show the reactivity of the inhibitor molecule which has a very good potential to interactand bind strongly to the steel surface. This has the potential to make the inhibitor molecule have a high inhibition efficiency. Chemical adsorption and/or physical adsorption by forming complex compounds between inhibitor molecules and the steel surface are corrosion inhibition mechanisms to protect steel from a corrosive environment.The development of future studies should be able to display the mechanism of interaction and inhibition of inhibitor molecules in more detail and systematically at the atomic level on several metal surfaces such as Fe, Al, Cu, and others.

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Section: Egap = Elumo -Ehomomentioning

confidence: 99%

Investigation of Natural Extracts as Green Corrosion Inhibitors in Steel Using Density Functional Theory

Akrom¹

2022

J. Teori Apl. Fis.

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“…Generally, it has been reported that a highly reactive molecule has low energy gap, low hardness, and high softness values. 32 Moreover, a molecule with these features will also have a good performance as corrosion inhibitor. It can be observed in tables III and IV, that MA has the lower energy gap, lower hardness, and higher softness, which suggests that MA would have better performance than G.…”

Section: Accepted Manuscriptmentioning

confidence: 99%

Glycerol and malonic acid as corrosion inhibitors seen through the density functional theory perspective

Díaz‐Ballote

Maldonado-López

San-Pedro

et al. 2022

JSCS

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Glycerol (G) is the major co-product of biodiesel in the transesteri-fication process. As the clean energy demand increases, the G production also increases and new ways of re-using it are needed. In the last decade, some experimental studies claimed that G and its derivative, malonic acid (MA), could be used as corrosion inhibitors. Yet, at the present, there is few evidence of it and more studies are needed to confirm that G and MA would have a good performance in metal protection. The present work aims to study the reactivity of G and MA, since reactivity and inhibition are intimately linked. Density functional theory (DFT) at the B3YLP/6-31G++ level of theory was used to study both molecules? reactivity. The global and local quantum parameters derived are used to assess the reactivity of both molecules. Analysis of the calculated reactivity descriptors suggest that G and MA should exhibit an acceptable corrosion efficiency, but MA showed greater potential as corrosion inhibitor.

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“…Similar chemisorption configurations have also been reported in previous studies. [45][46][47] To have an insight into OPA adsorption on the Al(OH) 3 surface, a 5 ns MD simulation has been carried out first. Figure S2, Supporting Information, depicts the final adsorption configurations with one, four and eight OPA molecules on the Al(OH) 3 (001) surface after MD simulations for 5 ns.…”

Section: Theoretical Simulations Of N-octylphosphonic Acid Anchoring ...mentioning

confidence: 99%

Dynamic Locking of Interfacial Side Reaction Sites Promotes Aluminum‐Air Batteries Close to Theoretical Capacity

Huang

Fang

et al. 2021

Advanced Sustainable Systems

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Aluminum metal has been regarded as a promising anode material for aqueous metal‐air batteries. However, the stable cycling of Al anodes is challenging due to the severe parasitic corrosion of Al metal in alkaline electrolytes. Here, a novel additive, n‐octylphosphonic acid (OPA), is introduced into the typical NaOH electrolyte system to improve the interfacial stability of Al anodes and thus promote high‐performance Al‐air batteries (AABs). Combining several experimental characterizations and theoretical calculation, it is proved that OPA molecules in an NaOH aqueous environment can modify the Al anode/electrolyte interface and alter the stacking of the discharge product. The electrolyte engineering is capable of anchoring dynamically to restrain side reactions through hydrogen bonds (H···O), homogenizing the dissolution of Al metal and avoiding precipitation agglomeration. As a proof of concept, AABs full cells with an electrolyte containing OPA achieve higher potential plateau and discharge capacity than those with a pure NaOH electrolyte. It paves a way to develop highly‐efficient and eco‐friendly electrolyte additive strategies for high‐performance AABs devices and advance the current understanding of organic additive mechanisms in AABs.

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DFT computations and molecular dynamics investigations on conformers of some pyrazinamide derivatives as corrosion inhibitors for aluminum

Cited by 63 publications

References 58 publications

Investigation of Natural Extracts as Green Corrosion Inhibitors in Steel Using Density Functional Theory

Investigation of Natural Extracts as Green Corrosion Inhibitors in Steel Using Density Functional Theory

Glycerol and malonic acid as corrosion inhibitors seen through the density functional theory perspective

Dynamic Locking of Interfacial Side Reaction Sites Promotes Aluminum‐Air Batteries Close to Theoretical Capacity

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