Understanding of anti-corrosive behavior of some tetrazole derivatives in acidic medium: Adsorption on Cu (111) surface using quantum chemical calculations and Monte Carlo simulations

•Four tetrazole derivatives were studied in this work.•DFT calculations and Monte Carlo simulations were used to understand the adsorption behavior of studied molecules.•Based on the theoretical results, the inhibitor molecules are compared and discussed.•The observed inhibition efficiencies were su...

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Bibliographic Details
Published in:Surface science 2020-12, Vol.702, p.121692, Article 121692
Main Authors: Bourzi, Hassan, Oukhrib, Rachid, Ibrahimi, Brahim El, Oualid, Hicham Abou, Abdellaoui, Youness, Balkard, Bouchra, Hilali, Mustapha, Issami, Souad El
Format: Article
Language:English
Subjects:
Adsorption
Adsorption energy and copper metal
Copper
Corrosion inhibitors
Corrosion prevention
Density functional theory
Derivatives
DFT
Electronegativity
Energy gap
Investigations
Mathematical analysis
Molecular orbitals
Monte Carlo simulations
MP2
Quantum chemistry
Surface chemistry
Tetrazole derivatives
Tetrazoles
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Summary:•Four tetrazole derivatives were studied in this work.•DFT calculations and Monte Carlo simulations were used to understand the adsorption behavior of studied molecules.•Based on the theoretical results, the inhibitor molecules are compared and discussed.•The observed inhibition efficiencies were successfully explained and correlated with calculated descriptors.•These results confirm the inhibitor efficiencies previously tested in our laboratory. Herein, four tetrazole derivatives namely 1,2,3,4-tetrazole (TZ), 5-amino-1,2,3,4-tetrazole (ATZ), 1-phenyl-1,2,3,4-tetrazole (PTZ) and 1-phenyl-5-mercapto-1,2,3,4-tetrazole (PMTZ) were investigated as corrosion inhibitors on Cu (111) surface in acidic medium. For this purpose, theoretical investigations were carried out preferentially with Density Functional Theory (DFT) at Lee–Yang–Parr correlation functional (B3LYP) using 6-31+g (2d, p) basis set. Numerous global and locale descriptors of reactivity such as EHOMO, ELUMO, energy gap, electronegativity (χ), hardness (η), frontier molecular orbitals repartitions were investigated to describe the reactivity of each molecule. On the other hand, Monte Carlo simulations were investigated on Cu (111) surface to understand the adsorption behavior of the as-studied inhibitors deeply. The adsorption energies (Eads) were also calculated; the results were as follows: PMTZ ˂ PTZ ˂ ATZ ˂ TZ. The experimental inhibition efficiencies were correlated with global descriptors, which confirm that this theoretical study is fruitful for the protection of copper metal in acidic medium. [Display omitted]
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2020.121692