4 Plants as corrosion inhibitors for metals in corrosive media

Singh, Ambrish; Ansari, K.R.; Singh, Sonal; Quraishi, Mumtaz Ahmed

doi:10.1515/9783110760583-004

Cited by 2 publications

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“…The application of these molecules as an anti-corrosion agent and a deterrent is more cost-effective and convenient due to their easy preparation and efficiency compared with other techniques, such as self-healing methods or the application of corrosion-resistant alloys. , The copper atom has empty orbitals in the capacitive layer which makes its surface prone to corrosion. Therefore, electron-donating compounds should be used as anti-corrosion compounds on the copper surface …”

Section: Introductionmentioning

confidence: 99%

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DFT Study on Corrosion Inhibition by Tetrazole Derivatives: Investigation of the Substitution Effect

Khabazi

Chermahini

2023

ACS Omega

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Corrosion is one of the problems that most industries face. Our aim in the current study is to perform density functional theory calculations and Monte Carlo simulation to theoretically investigate the corrosion inhibition of the copper (1 1 1) surface by tetrazole molecules and a group of their derivatives. These compounds have electron-donating groups (CH3, CH3O, and OH) and electron-withdrawing groups (F, CN, and NO2). Two different isomeric forms of tetrazole molecules and their derivatives, including 1H and 2H tautomers, were studied in two configurations, parallel and perpendicular to the Cu (1 1 1) surface. With the help of DMol3 calculations, the most important parameters related to the molecular ability of tetrazole derivatives as corrosion inhibitors include the adsorption energy (ΔE), E HOMO, E LUMO, E gap, and issues related to chemical reactions, including total hardness (η), electronegativity (χ), and electron fraction transitions from the anti-corrosion molecule to the copper atom (ΔN), were calculated and compared in the tetrazole molecules and their derivatives. Also, with the help of adsorption locator calculations, the inhibitory effects of these compounds were theoretically investigated in an acidic environment. Through these calculations, it was determined that tetrazole molecules with electron-donating groups adsorbed perpendicularly to the copper (1 1 1) surface, by forming a stronger bond, are considered suitable corrosion inhibitors. Also, among the examined molecules, the 2H-tetrazole isomer form plays a more influential role than the 1H-tetrazole form.

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Section: Introductionmentioning

confidence: 99%

“…Therefore, electron-donating compounds should be used as anti-corrosion compounds on the copper surface. 8 …”

Section: Introductionmentioning

confidence: 99%