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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.
Hassan Bourzi; Rachid Oukhrib; Brahim El Ibrahimi; Hicham Abou Oualid; Youness Abdellaoui; Bouchra Balkard; Mustapha Hilali; Souad El Issami. 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. Surface Science 2020, 702, 121692 .
AMA StyleHassan Bourzi, Rachid Oukhrib, Brahim El Ibrahimi, Hicham Abou Oualid, Youness Abdellaoui, Bouchra Balkard, Mustapha Hilali, Souad El Issami. 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. Surface Science. 2020; 702 ():121692.
Chicago/Turabian StyleHassan Bourzi; Rachid Oukhrib; Brahim El Ibrahimi; Hicham Abou Oualid; Youness Abdellaoui; Bouchra Balkard; Mustapha Hilali; Souad El Issami. 2020. "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." Surface Science 702, no. : 121692.
Nowadays, theoretical calculation tools have become powerful in predicting the behavior of corrosion inhibitors on the surface of metals and, therefore, avoiding energy consumption and the cost of experimental tests. This work aims to predict the inhibitory power of some furan derivatives on Cu (111), Fe (110), Al (111) and Sn (111) surfaces in acidic media. For this purpose, three furan derivatives—furan-2-carbaldehyde (FF1), 5-(hydroxymethyl)furfural (FF2) and 5-(hydroxymethyl)furoic acid (FF3)—have been selected to compare their intrinsic properties against corrosion as well as their behavior on iron (Fe), copper (Cu), aluminum (Al) and tin (Sn) surfaces in acid medium. Typically, the anti-corrosive properties of FF1, FF2 and FF3 were studied by using quantum chemical calculations and Monte Carlo simulations. Density Functional Theory (DFT), lowest unoccupied (ELUMO) and highest occupied (EHOMO) molecular orbital energies, energy gap (∆E), chemical hardness (η), softness (σ), electronegativity (χ), electrophilicity (ω) and nucleophilicity (ε) have been calculated and discussed. Theoretical vibrational spectra were also calculated to exhibit the functional groups in the selected chemicals. On the other hand, the adsorption behaviors of FF1, FF2 and FF3 were studied on the Fe(110), Cu(111), Al(111) and Sn(111) surfaces. As a result, the adsorption energies of all molecules are ordered as Fe(110) < Cu(111) < Al(111) < Sn(111) and FF3 seems to be more effective as a corrosion inhibitor due to the existence of both carboxylic acid and hydroxyl groups, which consist of favorable sites of adsorption into the metal surface.
Hassan Bourzi; Rachid Oukhrib; Brahim El Ibrahimi; Hicham Abou Oualid; Youness Abdellaoui; Bouchra Balkard; Souad El Issami; Mustapha Hilali; Lahcen Bazzi; Christophe Len. Furfural Analogs as Sustainable Corrosion Inhibitors—Predictive Efficiency Using DFT and Monte Carlo Simulations on the Cu(111), Fe(110), Al(111) and Sn(111) Surfaces in Acid Media. Sustainability 2020, 12, 3304 .
AMA StyleHassan Bourzi, Rachid Oukhrib, Brahim El Ibrahimi, Hicham Abou Oualid, Youness Abdellaoui, Bouchra Balkard, Souad El Issami, Mustapha Hilali, Lahcen Bazzi, Christophe Len. Furfural Analogs as Sustainable Corrosion Inhibitors—Predictive Efficiency Using DFT and Monte Carlo Simulations on the Cu(111), Fe(110), Al(111) and Sn(111) Surfaces in Acid Media. Sustainability. 2020; 12 (8):3304.
Chicago/Turabian StyleHassan Bourzi; Rachid Oukhrib; Brahim El Ibrahimi; Hicham Abou Oualid; Youness Abdellaoui; Bouchra Balkard; Souad El Issami; Mustapha Hilali; Lahcen Bazzi; Christophe Len. 2020. "Furfural Analogs as Sustainable Corrosion Inhibitors—Predictive Efficiency Using DFT and Monte Carlo Simulations on the Cu(111), Fe(110), Al(111) and Sn(111) Surfaces in Acid Media." Sustainability 12, no. 8: 3304.