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 (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.
Highlights
Corrosion still has a huge economic impact in most industrial countries today, accounting for about 3–4 percentage points of the gross domestic product (GDP) [1,2,3]
From an industrial point of view, the effects related to corrosion must be anticipated in order to apprehend an appropriate evaluation of the possibilities of Capital Expenditure (CAPEX) and Operational Expenditure (OPEX), return on investment and extension of the life of the installations
All molecules were geometrically optimized using the Density Functional Theory (DFT)/B3LYP method associated with 6-31G++(2d,p) basis sets, which is widely used in the investigation of organic corrosion inhibitors [51,52]
Summary
Corrosion still has a huge economic impact in most industrial countries today, accounting for about 3–4 percentage points of the gross domestic product (GDP) [1,2,3]. Several studies have evaluated the annual direct cost of corrosion to be about 3.1% of gross national product (GNP) in industrialized countries [1,2,3]. Monte Carlo simulations were used to understand the behavior of inhibitors on the metal surfaces. The intrinsic properties such as the EHOMO–ELUMO energy gap (∆E), chemical hardness (η), electronegativity (χ), the fraction of electrons transferred (∆N), total negative charges and dipole moment of FF1, FF2 and FF3 were studied by using quantum chemical calculations. The adsorption and binding energies of these three molecules were examined on the surface of several metals, namely Cu(111), Fe(110), Al(111) and Sn(111) using Monte Carlo simulations
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