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

Hassan Bourzi, Rachid Oukhrib, Brahim El Ibrahimi, Hicham Abou Oualid, Youness Abdellaoui, Bouchra Balkard, Souad El Issami, Mustapha Hilali, Lahcen Bazzi and Christophe Len
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Hassan Bourzi: Apply Chemistry-Physic Team, Faculty of Sciences, Ibn Zohr University, 80000 Agadir, Morocco
Rachid Oukhrib: Apply Chemistry-Physic Team, Faculty of Sciences, Ibn Zohr University, 80000 Agadir, Morocco
Brahim El Ibrahimi: Apply Chemistry-Physic Team, Faculty of Sciences, Ibn Zohr University, 80000 Agadir, Morocco
Hicham Abou Oualid: Laboratory of Biotechnology, Materials and Environment, Faculty of Sciences, Ibn Zohr University, 80000 Agadir, Morocco
Youness Abdellaoui: Facultad de Ingeniería, Universidad Autónoma de Yucatán, Av. Industrias no Contaminantes por Periférico Norte Apartado Postal 150 Cordemex, 97310 Mérida, Mexico
Bouchra Balkard: Apply Chemistry-Physic Team, Faculty of Sciences, Ibn Zohr University, 80000 Agadir, Morocco
Souad El Issami: Apply Chemistry-Physic Team, Faculty of Sciences, Ibn Zohr University, 80000 Agadir, Morocco
Mustapha Hilali: Apply Chemistry-Physic Team, Faculty of Sciences, Ibn Zohr University, 80000 Agadir, Morocco
Lahcen Bazzi: Apply Chemistry-Physic Team, Faculty of Sciences, Ibn Zohr University, 80000 Agadir, Morocco
Christophe Len: Institute of Chemistry for Life and Health Sciences, CNRS, Chimie ParisTech, PSL Research University, 11 rue Pierre et Marie Curie, F-75005 Paris, France

Sustainability, 2020, vol. 12, issue 8, 1-14

Abstract: 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 (E LUMO ) and highest occupied (E HOMO ) 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.

Keywords: furan derivatives; corrosion; DFT; adsorption behavior; metal surface; prediction; Monte Carlo simulations (search for similar items in EconPapers)
JEL-codes: O13 Q Q0 Q2 Q3 Q5 Q56 (search for similar items in EconPapers)
Date: 2020
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