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. 2023 Aug 16;8(34):31305–31317. doi: 10.1021/acsomega.3c03762

Exploring the Effectiveness of Natural Food Flavors in Protecting Carbon Steel against CO2–Induced Corrosion

Xintong Wang †,‡, Jiang Yang †,‡,*, Xu Chen §, Kunfeng Yan †
PMCID: PMC10468898  PMID: 37663504

Abstract

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Two food flavors, furfuryl mercaptan (2-FFT) and difurfuryl disulfide (DFDS), were investigated as green corrosion inhibitors for the N80 steel in a CO2-saturated solution containing 3.5% NaCl. Experimental methods, quantum chemical calculations, and molecular dynamics simulation were employed to evaluate the effectiveness of 2-FFT and DFDS. The results of the study indicate that both 2-FFT and DFDS act as mixed corrosion inhibitors, with a dominant inhibition effect on the cathodic reaction. 2-FFT is physiochemically adsorbed on the steel surface in a tiled form through the furan ring and the – SH groups as adsorption sites. On the other hand, DFDS is chemisorbed on the steel surface through the – S–S– groups in a parallel manner. DFDS exhibits a higher tendency for electron transfer and stronger adsorption to steel compared to 2-FFT. Overall, this study highlights the potential of natural food flavors as effective and environmentally friendly corrosion inhibitors for carbon steel in CO2-saturated environments. The findings of this research can contribute to the development of sustainable and nontoxic corrosion inhibitors for the oil and gas industry.

Introduction

The demand for oil and gas continues to increase, leading to a rise in the production of these resources. However, the oilfield-produced water from these oil and gas wells often contains higher levels of dissolved substances such as CO2 and Cl–, posing a significant challenge for the industry.1,2 When CO2 is dissolved in water containing aggressive ions like Cl– and SO42–, it can result in severe corrosion of carbon steel equipment and facilities.3,4 This corrosion can have substantial economic, safety, and environmental impacts.5 Therefore, CO2 corrosion has become a major issue for the oil and gas industry.6,7 To combat this problem, the injection of corrosion inhibitors is one of the most economically feasible measures for protecting carbon steel equipment.8,9

In the oil and gas industry, imidazolines and inorganic corrosion inhibitors like arsenate and chromate are commonly used to combat CO2 corrosion.10 However, these inhibitors are either efficient at high concentrations or pose environmental toxicity risks.11 With the increasing awareness of green chemistry, there is a growing need for corrosion inhibitors that are both economical and environmentally friendly.12−15 Consequently, researchers have been exploring a variety of green corrosion inhibitors, including plant extracts, natural polymers, medical products, among others. These inhibitors are being investigated for their potential to effectively inhibit CO2 corrosion while also being nontoxic and sustainable. Tantawy et al.12 first obtained piperine from natural Piper nigrum through maceration, rotary evaporation, recrystallization, and purification. Then piperine was hydrolyzed, esterified, and aminated to obtain three corrosion inhibitors (PSG-8–12). The inhibitory properties of PSG-8–12 against the CO2-3.5%NaCl solution were investigated. The result shows they had good inhibitive properties. Umoren et al.14 compared the difference in the corrosion inhibition effect of corrosion inhibition of two natural polymers on the CO2 corrosion of pipeline steel. The results showed that the efficiency of both natural polymers is less than 62%. Based on the above studies, these green corrosion inhibitors were found to have disadvantages such as having a low inhibition efficiency or being cumbersome and requiring a costly acquisition process. Recently, food additives have started to be used for corrosion inhibitor research and achieved satisfactory results. Being edible with no impact on the environment, it is green and nontoxic.16,17 Singh et al.16 studied the inhibitory effect of a food flavor, maltodextrin (MDL), on the sweet corrosion of P110 steel. The results show that the inhibitory efficiency of MDL is 92.4%. Tan et al.17 investigated the corrosion inhibition performance of two food flavors, 2-isobutylthiazole (ITT) and 1-(1,3-Thiazol-2-yl) ethanone (TEO), on X65 steel in 0.5 M H2SO4. The results showed that ITT and TEO could effectively inhibit the corrosion of X65 steel, and TEO had a better inhibition effect. Mo et al.18 investigated the inhibitory performance of two thiazole flavors against Cu corrosion. The results showed that the thiazole ring gave them better inhibitory properties. Furfuryl mercaptan (2-FFT) and difurfuryl disulfide (DFDS) are widely used furan sulfur-containing flavors in various heat-treated foods, including meat and bread.19 2-FFT contains a furan ring and a sulfhydryl group, while DFDS is a dimer of 2-FFT. The presence of heterocycles and heteroatoms (S and O) in these flavors makes them potentially effective corrosion inhibitors. However, their ability to inhibit CO2 corrosion on carbon steel has not been studied.

In this paper, we investigate the potential of natural food flavors, namely, 2-FFT and DFDS, as green corrosion inhibitors for carbon steel in CO2-saturated environments. The use of food flavors as corrosion inhibitors could present a promising avenue for a more sustainable and environmentally friendly solution to address this problem. By exploring the effectiveness of these food flavors as corrosion inhibitors, we aim to make a significant contribution to the development of green and nontoxic corrosion inhibitors for the oil and gas industry.

Materials and Experimental Methods

Materials

N80 steel was used for all experiments, and its composition is shown in Table 1. The coupons used in the experiments were polished with silicon carbide papers (400–1500 grit). The experimental solution was a 3.5% NaCl solution, which was purged by N2 for 12 h and CO2 for 1 h to reach saturation and then retained. 2-FFT and DFDS were purchased from Aladdin Co., and their chemical structures are shown in Figure 1.

Table 1. Composition (wt %) of the N80 Carbon Steel.

element C Si Mn P S Cr Fe
composition 0.310 0.190 0.920 0.010 0.008 0.200 balance
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Figure 1.

Figure 1

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Molecular structures of (a) 2-FFT and (b) DFDS.

Weight Loss Tests

Weight loss tests were performed on N80 steel coupons with an exposed area (A) of 12.52 cm2. The polished N80 specimens were accurately weighed by an analytical balance with a precision of 0.1 mg before the tests and immersed into the brine solution that was purged by N2 for 12 h, followed by bubbling CO2 for 1 h at 60 °C for 72 h. Upon finishing the corrosion test, the samples were treated with Clarke’s solution (6 g methenamine (C6H12N4) + 500 mL distilled water +500 mL hydrochloric acid) in the ultrasonic cleaner for 5 min to remove the corrosion product, followed by NaHCO3 saturated solution, deionized water, and ethanol. After being dried, the sample was weighed. Then, the measured weight was compared with the weight result before the experiment to obtain the mass loss (Δw/g). The corrosion rate was calculated by averaging the measurements obtained from triplicate coupons.

Electrochemical Tests

All electrochemical tests were performed on a Gamry Reference 600+ with a three-electrodes system, which consists of an N80 working electrode, a counter electrode (platinum plane), and a reference electrode (saturated calomel electrode (SCE)). To stabilize the system, the working electrode was precorroded for 1 h before the experiments. Electrochemical impedance spectroscopy (EIS) tests were performed in the range of 105–10–2 Hz with an amplitude of 10 mV. Potentiodynamic polarization (PDP) tests were recorded from −200 to +200 mV at a scan rate of 0.33 mV/s.

Surface Analysis

Surface analysis samples had a dimension of 10 mm × 10 mm × 2 mm. The sample is immersed in the experimental solution for 72 h, the surface is rinsed with deionized water, then air-dried and wrapped in tin foil before the test. Scanning electron microscopy (SEM, Hitachi SU8010, Japan), atomic force microscopy (AFM, MultiMode 8-HR, Germany), and X-ray photoelectron spectroscopy (XPS, ESCALAB Xi+) were used to characterize and analyze the films on the surface of the coupon.

Theoretical Calculations

Quantum chemical calculations of 2-FFT and DFDS were conducted with Gaussian 0920 software based on the DFT theory and the B3LYP/6-311++G (d, p) basis group.

Molecular dynamics (MD) simulations were completed with the Forcite module, COMPASS II force field, and NVT canonical ensemble with a time step of 1.0 fs. The simulation time was 500 ps in Material Studio 2019 software.21 The computational mode is a periodic bounding box constructed by a visualizer and amorphous cell (AC) module. The calculated model consists of two layers: (1) the Fe (1 1 0) surface with a crystal surface thickness of seven layers and (2) the solvent layer containing 1 inhibitor molecule, 6 Na+ ions, 6 Cl– ions, and 600 H2O molecules. The particle filling of the corrosive solution in the solution box is calculated according to the mass fraction and mole ratio. The radial distribution function (RDF) was used to analyze the trajectory file after the MD simulation.

The AC module was additionally used to construct a water box containing 105 H2O molecules, 1 Cl–, 1 H3O+, 1 HCO3–, 1 CO32–, 1 CO2, and 3 H+, and two film boxes with 105 H2O molecules were replaced by 50 2-FFT molecules and DFDS, respectively. The ratio of water molecules to Cl– was obtained according to the molar ratio of 3.5% NaCl. The three boxes were first geometrically optimized. Then, the NVT ensemble was used to perform a 100 ps dynamics simulation to obtain the real density. The box was reconstructed with the obtained real density, and the dynamics were simulated at 200 ps using the NPT ensemble.

Results and Discussion

Weight Loss Results

Weight loss tests were used to study the corrosion inhibition performances of 2-FFT and DFDS on the N80 steel. The corrosion rate of steel (CR, mm/a) and the corrosion inhibition efficiency of corrosion inhibitor (ηw) were obtained as follows22

graphic file with name ao3c03762_m001.jpg 1
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where ρ is the density of steel and CR0 and CRinh are the steel corrosion rates in the experimental solution without and with inhibitor, respectively.

Figure 2 shows the results of 2-FFT and DFDS at various concentrations in the CO2-saturated solution containing 3.5% NaCl. In the blank system, the average corrosion rate, CR, of the N80 steel is high (0.8 mm/a). The addition of 2-FFT or DFDS as a corrosion inhibitor leads to a significant reduction in CR values, with the magnitude of reduction increasing with higher inhibitor concentrations. The corresponding ηw value showed a positive correlation with inhibitor concentration, i.e., it increased as the concentration of inhibitors increases. Notably, the CR value of steel in the DFDS-inhibited system was considerably lower compared to that of the 2-FFT-inhibited system, while the ηw value is significantly higher. The maximum ηw values for 2-FFT and DFDS are 94.08 and 98.60%, respectively, at an added concentration of 10 ppm. These findings demonstrate that both 2-FFT and DFDS are effective inhibitors for the N80 steel. DFDS demonstrates higher effectiveness compared to 2-FFT.

Figure 2.

Figure 2

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Weight loss results of the N80 steel in the CO2-saturated solution containing 3.5% NaCl at 60 °C with different concentrations of 2-FFT and DFDS: (a) CR and (b) ηw.

Electrochemical Studies

Figure 3 shows the EIS plots of the N80 steel in the CO2-saturated solution containing 3.5% NaCl with different concentrations of 2-FFT and DFDS. Each Nyquist loop behaves as a depressed semicircle (Figure 3a,b). It belongs to the dispersive characteristics in frequency and has been attributed to different physical phenomena such as roughness and inhomogeneities of solid surfaces during corrosion,19,23 which are related to the double-layer capacitance and charge-transfer resistance. Furthermore, the diameter of the loop demonstrates a positive correlation with the inhibitor concentration, indicating that an increase in inhibitor concentration leads to a larger loop diameter. The absolute impedance values in the Bode modulus plots also increase dramatically due to the addition of 2-FFT and DFDS (Figure 3c,d). The absolute impedance of the DFDS-inhibited system is significantly higher than that of the 2-FFT-inhibited system at the same concentration. From Figure 3e,f, all of the Bode phase plots have a phase angle peak. The Bode phase peaks of the inhibited system are wider and shift to low frequency. There is only one phase angle peak in the blank system, indicating that charge transfer is the main control step for the corrosion of carbon steel.24,25 In the inhibited system, the deviation of the Bode phase plots and the increase of the peak value indicate that the corrosion inhibitors adsorb on the steel surface and inhibit the charge-transfer process.26,27

Figure 3.

Figure 3

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(a), (b) Nyquist plot, (c), (d) Bode modulus plots and (e), (f) Bode phase plots for N80 steel in the CO2-saturated solution containing 3.5% NaCl with (a), (c), (e) 2-FFT and (b), (d), (f) DFDS.

The electrochemical behaviors of the real system are simulated by an equivalent circuit as shown in Figure 4, in which constant-phase elements (CPEs) were used to balance the system.22,28Rs, Rf, and Rct represent the solution, film, and charge-transfer resistances, respectively; CPEf and CPEdl are the CPEs of the film and electric double layer, respectively. The fitting results are listed in Table 2. The inhibition efficiency (ηz) was calculated by the total resistances Rp, where Rp = Rf + Rct(29,30)

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where Rp(0) and Rp(inh) are the Rp of uninhibited and inhibited solutions, respectively.

Figure 4.

Figure 4

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Equivalent circuit model for EIS fitting.

Table 2. EIS Results in CO2–Saturated Solution without and with an Inhibitor.

      CPEf
   CPEdl
        
inhibitor C (ppm) Rs (Ω·cm2) Y0 (Ω–1 cm–2 Sn) n Rf (Ω·cm2) Y0 (Ω–1 cm–2 sn) n Rct (Ω·cm2) Rp (Ω·cm2) ηz% χ2 × 10–4
blank 0 61.5 ± 1.2 1.7 ± 0.1 × 10–4 0.86 ± 0.05 3.3 ± 1.5 1.3 ± 0.5 × 10–4 0.84 ± 0.11 136.0 ± 6.5 139.3 ± 4.7   1.36
2-FFT 1.0 62.8 ± 5.6 7.4 ± 0.2 × 10–5 0.89 ± 0.01 67.6 ± 12.8 1.4 ± 0.2 × 10–4 0.76 ± 0.20 302.4 ± 14.1 370.0 ± 13.6 62.4 1.35
2.5 59.4 ± 7.9 1.1 ± 0.3 × 10–4 0.86 ± 0.02 268.9 ± 43.8 3.0 ± 1.0 × 10–4 0.84 ± 0.09 477.8 ± 25.7 746.7 ± 33.8 81.3 2.21
5.0 62.7 ± 2.6 1.2 ± 0.5 × 10–4 0.86 ± 0.03 278.3 ± 55.7 1.4 ± 0.5 × 10–4 0.84 ± 0.10 750.6 ± 55.1 1028.9 ± 55.5 86.5 2.27
7.5 63.3 ± 2.4 3.2 ± 0.2 × 10–4 0.76 ± 0.15 1467.0 ± 237.0 8.9 ± 0.4 × 10–4 1.00 ± 0.00 109.2 ± 12.5 1576.2 ± 100.8 91.2 1.14
10.0 63.8 ± 5.5 1.4 ± 0.1 × 10–4 0.85 ± 0.04 1481.0 ± 158.5 1.7 ± 0.2 × 10–4 0.93 ± 0.04 1311.0 ± 264.6 2792.0 ± 208.4 95.0 2.71
DFDS 1.0 60.7 ± 6.3 8.6 ± 0.6 × 10–5 0.90 ± 0.01 478.1 ± 51.7 2.1 ± 0.7 × 10–4 0.70 ± 0.28 797.5 ± 36.4 1275.6 ± 47.5 89.1 2.19
2.5 60.6 ± 7.4 1.2 ± 0.2 × 10–4 0.88 ± 0.02 1120.0 ± 100.0 1.8 ± 0.5 × 10–4 0.79 ± 0.19 2071.0 ± 147.8 3191.0 ± 125.8 95.6 2.63
5.0 60.6 ± 8.5 4.6 ± 0.4 × 10–5 0.90 ± 0.02 2088.0 ± 217.7 1.3 ± 0.5 × 10–4 0.79 ± 0.14 2674.0 ± 124.3 4762.0 ± 187.1 97.1 1.61
7.5 56.9 ± 7.8 3.0 ± 0.2 × 10–5 0.92 ± 0.01 4791.0 ± 259.3 1.2 ± 0.1 × 10–4 0.86 ± 0.08 1996.0 ± 210.2 6787.0 ± 233.7 97.9 2.17
10.0 59.5 ± 6.1 2.6 ± 0.1 × 10–5 0.91 ± 0.02 5715.0 ± 184.8 5.3 ± 0.2 × 10–5 0.72 ± 0.22 1843.0 ± 117.1 7558.0 ± 174.7 98.2 1.38
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From Table 2, the obtained goodness of fit chi-squared (χ2) values, on the order of 10–4, indicate the high level of agreement between the proposed circuit and the experimental data. The values of Rp and Rf increase significantly with the increase of 2-FFT and DFDS concentrations. An increase in the value of Rf indicates a greater amount of 2-FFT or DFDS being adsorbed on the steel surface. Consequently, a denser and more protective inhibitor film is formed, contributing to enhanced corrosion inhibition properties.31 The formation of an inhibitor film slows down the corrosion process, leading to an increase in Rp. The corrosion inhibition efficiency, ηz, increases as the concentrations of 2-FFT and DFDS increase. 2-FFT and DFDS achieve maximum ηz values of 95.0 and 98.2% at 10 ppm, respectively. The values of Rp and ηz for the DFDS-inhibited system surpass those of the 2-FFT-inhibited system. DFDS exhibits superior corrosion inhibition effectiveness compared to the 2-FFT-inhibited system, as evidenced by the higher values of Rp and ηz.

Potentiodynamic Polarization Measurements

Figure 5 shows the PDP plots for the N80 steel in the CO2-saturated solution containing 3.5% NaCl at different concentrations of 2-FFT and DFDS. After the addition of inhibitors, the PDP plots shifted to the cathodic direction compared to the blank solution. The shape of the anode curve did not change significantly, while the cathode curve became flat significantly. The PDP results are shown in Table 3, where the corrosion inhibition efficiency (ηp) can be obtained as follows

graphic file with name ao3c03762_m004.jpg 4

where icorr(inh) and icorr(0) are the corrosion current densities of steel in the experimental solution with and without an inhibitor, respectively.

Figure 5.

Figure 5

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PDP plots for the N80 steel in a CO2-saturated solution containing 3.5% NaCl without and with different concentrations of (a) 2-FFT and (b) DFDS.

Table 3. PDP Results of the N80 Steel in a 3.5% NaCl CO2–Saturated Solution without and with Different Concentrations of 2-FFT and DFDS.

inhibitor C (ppm) Ecorr vs SCE (mV) βa (mV/dec) βc (mV/dec) icorr (μA/cm2) ηp%
blank 0 –697 ± 5 62.3 ± 5.3 –440.6 ± 53.1 189.4 ± 13.5  
2-FFT 1.0 –640 ± 8 60.7 ± 4.8 –208.7 ± 22.2 42.8 ± 10.2 77.4
2.5 –651 ± 6 62.3 ± 6.1 –216.0 ± 30.8 18.9 ± 6.5 90.0
5.0 –693 ± 5 91.6 ± 12.7 281.9 ± 25.5 16.8 ± 4.8 91.1
7.5 –696 ± 5 79.0 ± 8.3 –216.1 ± 20.6 7.7 ± 1.2 96.0
10 –699 ± 4 83.5 ± 9.6 –200.2 ± 21.1 5.8 ± 2.0 96.9
DFDS 1.0 –716 ± 3 67.1 ± 8.4 –137.1 ± 14.2 7.7 ± 2.4 95.9
2.5 –717 ± 9 52.0 ± 6.5 –126.7 ± 11.7 4.2 ± 1.0 97.8
5.0 –718 ± 8 47.4 ± 4.4 –128.4 ± 18.4 3.4 ± 0.4 98.2
7.5 –719 ± 7 55.5 ± 4.6 –117.0 ± 13.5 3.1 ± 0.6 98.4
10 –728 ± 2 61.9 ± 6.4 –100.6 ± 9.7 1.8 ± 0.2 99.1
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From Table 3, the maximum offsets of the corrosion potential (Ecorr) are 57 and 31 mV for 2-FFT and DFDS, respectively, compared to the blank system. In addition, the slope of anodic polarization (βa) does not change much, and the slope of cathodic polarization (βc) noticeably decreases. This suggests that both 2-FFT and DFDS are mixed-type inhibitors that mainly inhibit the cathodic reaction.32,33 The decrease in the corrosion current density (icorr) and the increase in ηp are directly proportional to the inhibitor concentration. At the concentrations of 10 ppm, the maximum ηp achieved are 96.9 and 99.1% for 2-FFT and DFDS, respectively. These values correspond to the maximum coverage of the inhibitor film on the carbon steel surface. DFDS exhibits more effective inhibition than 2-FFT.

Surface Analysis

Figure 6 shows the SEM images of the N80 steel specimens in different systems. In the blank system, the loose porous corrosion products are distributed on the steel surface (Figure 6a). When these corrosion products were removed (Figure 6b), the steel substrate showed severe corrosion with localized corrosion and pits. The steel surface film became smooth after the addition of 2-FFT, with white 2-FFT clusters adsorbed (Figure 6c). However, slight corrosion still exists under the 2-FFT film, which has corrosion pits (Figure 6d). After the addition of DFDS, the steel surface film showed a smoother texture (Figure 6e). The steel under the film showed minimal signs of corrosion, preserving the original mechanical polishing lines prior to the onset of corrosion (Figure 6f).

Figure 6.

Figure 6

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SEM images of the N80 steel after immersion in the CO2-saturated brine with (a) no inhibitor, (c) 10 ppm 2-FFT, and (e) 10 ppm DFDS and removing the corresponding corrosion products (b, d, f).

AFM was also used to analyze the characteristics of steel surface films under different conditions. Figure 7 shows two-dimensional (2D) and three-dimensional (3D) AFM topographies of the N80 steel in different systems. The surface roughness (Ra) value of steel before immersion is 3.68 nm. The value of Ra increases to 120 nm after CO2 corrosion in the blank system. After adding 2-FFT and DFDS, the surface of the steel was smoother and the Ra values decreased to 71.3 and 46.2 nm, respectively. It shows that the addition of 2-FFT and DFDS reduces the corrosion of the steel and makes the steel surface film smoother, which is consistent with the SEM results.

Figure 7.

Figure 7

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AFM topographies of the N80 steel: (a) untreated, (b) uninhibited system, (c) 2-FFT-inhibited system, and (d) DFDS-inhibited system.

To get an insight into the mechanism of the variation in the Ra value, we examined the adhesion curves under different systems, as shown in Figure 8. The adhesion force (F) between the nanoprobe and the coupon is obtained as follows

graphic file with name ao3c03762_m005.jpg 5

where k is 0.35 N/m and ΔL is the deflection distance (nm). The F value for the blank system is −140.26 nN, while those for 2-FFT- and DFDS-inhibited systems are −69.73 and −17.8 nN, respectively. In inhibited systems, the decrease in adhesion is caused by the formation of inhibitor films on the sample surface, which is more resistant to corrosive materials than the corrosion product film in the blank system.34 The film in the DFDS is superior to that of 2-FFT.

Figure 8.

Figure 8

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Adhesion forces curves between steel surface and nanoprobe in different systems.

XPS was used to analyze the composition of the corrosion inhibitor film on the steel surface in the inhibited system. Figure 9a shows the XPS full-scale spectra of the samples in the 2-FFT- and DFDS-inhibited systems. The presence of element S in the 2-FFT and DFDS spectra indicates that 2-FFT and DFDS are adsorbed on the surface of the specimen. Figure 9b–e shows Fe 2p3/2, C 1s, O 1s, and S 2p high-resolution spectra. The Fe 2p3/2 spectrum in the 2-FFT-inhibited system contains three peaks: 709.8 eV (Fe–S),35,36 710.2 eV(FeCO3),37,38 and 712.2 eV (FeOOH).39 FeCO3 is the main corrosion product of CO2 corrosion. Fe2O3 and FeOOH are products of the hydrolysis and oxidation of FeCO3 in air.40,41 In addition to the three compound peaks of Fe, an additional pure Fe peak (706.6 eV) appears after the addition of DFDS. It indicates that there is higher retention of uncorroded steel in the presence of DFDS inhibition, indicating reduced corrosion and improved corrosion inhibition performance of DFDS. For the C 1s spectra, all consist of a C–C/C–H peak (284.6 eV),42 FeCO3 peak (289.0 eV),42 and C–S peak (286.0 eV).43 However, it is obvious that the C–S peak in the DFDS-inhibited system is stronger with a larger integration area, which is the result of the greater coverage of the DFDS molecules on the steel surface. In the O 1s spectra, FeOOH (531.2 eV),43,44 FeCO3 (531.9 eV),45 and C–O/CO32– (529.6 eV) exist.46,47 In particular, the C–O/CO32– peak area was significantly larger in the system subjected to 2-FFT inhibition, indicating more corrosion products on the steel surface. This indicates that 2-FFT cannot completely inhibit the CO2 corrosion of the steel, which is consistent with the previous SEM results. The S 2p spectrum for the 2-FFT-inhibited system consists of an S–Fe peak (162.0 eV) and a C–S–H peak (163.6 eV).48,49 The difference is that the S 2p spectrum for the DFDS-inhibited system contains an S–Fe peak (162.0 eV) and a C–S (164.1 eV) peak.43 This is the result of the difference in their molecular structures.

Figure 9.

Figure 9

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(a) XPS full-scale spectra and high-resolution spectra: (b) Fe 2p3/2, (c) C 1s, (d) O 1s, and (e) S 2p of the N80 steel in a CO2-saturated solution containing 3.5% NaCl with 2-FFT and DFDS.

Quantum Chemical Calculations

Figure 10 shows the optimized geometry configurations, the highest occupied orbital (HOMO), and the lowest unoccupied orbital (LUMO) distributions of the 2-FFT and DFDS molecules. The HOMO of the 2-FFT molecular is mainly located on the π-bonds formed by the four C atoms (1–4) of the furan ring and the S atom 7, and the LUMO is distributed over the whole 2-FFT molecule. For DFDS molecular, both HOMO and LUMO are distributed over the entire molecule. It is shown preliminarily that the entire 2-FFT and DFDS molecules are active sites, and both have the potential to interact with steel.

Figure 10.

Figure 10

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Optimized geometry configurations and HOMO and LUMO density distributions of 2-FFT and DFDS. The blue and green isosurfaces depict electron deficiency and electron accumulation, respectively.

Figure 11 shows the relative positions between the orbital energies (EHOMO, ELUMO) of the inhibitor molecule and the Fermi energy level of Fe (EF,Fe). The EHOMO of the 2-FFT and DFDS molecules are −6.235 and −6.260 eV, respectively. The ELUMO is −0.511 and −1.230 eV, respectively. Electrons will be excited from the HOMO of the inhibitor molecule to the steel surface and then transferred from the steel surface to the LUMO of the inhibitor molecule when adsorption occurs.50−53 The electron-transfer path is in a virtuous cycle, where the more electrons are transferred, the more favorable the strong interaction between corrosion inhibitor and steel. The smaller the energy gap (ΔE = EHOMO – ELUMO), the more favorable the electron-transfer path, resulting in easier adhesion of molecules to the metal surface.54,55 The easier electron transfer between DFDS and steel corresponds to stronger interactions compared to those in 2-FFT. This is consistent with the previous experimental results that DFDS has better corrosion inhibition performance than 2-FFT.

Figure 11.

Figure 11

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EHOMO, ELUMO, and ΔE for 2-FFT and DFDS.

The electrostatic potential (MEP) on the external surface of the inhibitor molecule and the permeability map (ESP) of the internal electrostatic potential were investigated, as shown in Figure 12. In the MEP diagram (Figure 12a, b), the red color represents higher electron density, which makes it vulnerable to electrophilic attack, while the blue color represents sites susceptible to nucleophilic attack.56,57 The furan ring of 2-FFT belongs to the electrophilic attack site, and the – SH group covered by blue color belongs to the nucleophilic site. For DFDS molecules, the upper part of the – S–S– group is covered in dark blue and the lower part is enveloped in orange-red, both as the nucleophilic attack site and as the electrophilic attack site. It is suggested that the furan ring and – SH are the active sites of the 2-FFT molecule. The active site of the DFDS molecule is the – S–S– group. It is also confirmed by the ESP distribution on the inner surface (Figure 12c,d), with extremely large values of orange spheres and very small values of cyan spheres distributed in the electrophilic and nucleophilic parts of the 2-FFT and DFDS molecules, respectively.58 That is, the maximum ESP value (24.97 kcal/mol) of the 2-FFT molecule is located near the furan ring and the minimum ESP value (−31.86 kcal/mol) is located near the – SH group. The ESP maxima (32.90 kcal/mol) and minima (−30.76 kcal/mol) of the DFDS molecule are located in the furan ring and the – S–S– group, respectively. The extreme value point is the active site where the corrosion inhibitor interacts with steel.

Figure 12.

Figure 12

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(a, b) MEP and (c, d) ESP of (a, c) 2-FFT and (b, d) DFDS.

To analyze the adsorption sites of 2-FFT and DFDS more accurately, the Fukui functions were also calculated, and the results are shown in Figure 13. The nucleophilic fi+ and electrophilic fi centers are obtained as follows

graphic file with name ao3c03762_m006.jpg 6
graphic file with name ao3c03762_m007.jpg 7

where qi(N + 1), qi(N), and qi(N – 1) are the NPA charges in the −1, 0, and +1 valence states for every atom, respectively. From Figure 13a, the highest value of fi+ of the 2-FFT molecule occurs at the H atom of the furan ring and the highest value of fi is located at S7. From Figure 13b, the highest value of fi+ and fi are distributed in the – S–S– group of the DFDS molecule. Even though the fi– values of the two furan rings are higher, the reactivity was not as active as that of the – S–S– group. This is consistent with the previous quantum chemical calculations.

Figure 13.

Figure 13

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Fukui indices of (a) 2-FFT and (b) DFDS inhibitor.

MD Simulations

Figure 14 shows the adsorption configurations of 2-FFT and DFDS molecules on the Fe (1 1 0) surface in a CO2-saturated solution containing 3.5% NaCl. Both 2-FFT and DFDS exhibit a tiled adsorption pattern on the Fe (1 1 0) surface. The DFDS molecules cover a larger area due to their larger molecule with more adsorption sites. The binding energy (Ebin) values were applied to compare the adsorption performance of the 2-FFT and DFDS inhibitors, which can be quantified as follows59,60

graphic file with name ao3c03762_m008.jpg 8
graphic file with name ao3c03762_m009.jpg 9

where Etotal is the total energy of the system, EFe+sol is the energy of the Fe surface and solution, Einh+sol is the energy of the corrosion inhibitor molecules and solution, and Esol is the energy of the solution. The calculated parameters are listed in Table 4. The Ebin values between the 2-FFT and DFDS molecules and the Fe (1 1 0) surfaces are 47.22 and 89.06 kcal/mol, respectively. It shows that DFDS has stronger adsorption on the steel surface compared to 2-FFT.

Figure 14.

Figure 14

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(a, b) Top view and (c, d) side view of MD models for (a, c) 2-FFT and (b, d) DFDS on the Fe (1 1 0) surface.

Table 4. MD Simulation Energies of 2-FFT and DFDS.

inhibitor Etotal (kcal/mol) EFe+sol (kcal/mol) Einh+sol (kcal/mol) Esol (kcal/mol) Eads (kcal/mol) Ebin (kcal/mol)
2-FFT –7745.45 –7740.24 640.26 598.25 –47.22 47.22
DFDS –7470.19 –7454.45 941.67 868.35 –89.06 89.06
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RDF analysis was used to reveal the affinity of the corrosion inhibitor molecules for the upper free iron atoms. Prominent peaks on the RDF curve that appear in the range 1–3.5 Å indicate small bond lengths, which are related to chemisorption, while peaks longer than 3.5 Å are related to physical interactions.61Figure 15 shows the relative standard deviation (RSD) result curves in the 2-FFT- and DFDS-inhibited systems. The prominent peaks in the 2-FFT-inhibited system are distributed in the range of 2–10 Å, and most of the area was occupied by peaks larger than 4 Å, indicating that the adsorption of 2-FFT with steel is physicochemical adsorption based on physical adsorption. The prominent peaks in the DFDS-inhibited system are mainly distributed at 1–4 Å, indicating the chemisorption of DFDS with steel. The chemisorption between organic compounds and steel relies mainly on coordination bonds.62

Figure 15.

Figure 15

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RDF results of 2-FFT and DFDS adsorbed on the Fe (1 1 0) surface in the CO2-saturated containing a 3.5% NaCl solution.

To investigate the corrosion resistance of 2-FFT and DFDS corrosion inhibitor films adsorbed on steel surfaces, the mean square displacement (MSD) was also analyzed for each corrosive particle in the simulated box to obtain the diffusion coefficient (D) a linear fit as follows

graphic file with name ao3c03762_m010.jpg 10
graphic file with name ao3c03762_m011.jpg 11
graphic file with name ao3c03762_m012.jpg 12

where Ri(t) is the position of particle i at time t, Ri(0) is the position of particle i at the initial time, and k is the slope of the MSD plot. The D values of corrosive particles (H+, Cl–, CO2, HCO3–, CO32–, and H3O+) in different films in the CO2-saturated solution containing 3.5% NaCl were obtained by analyzing the MSD plots, as shown in Table 5. The D value of corrosive particles was slightly reduced in the 2-FFT film and substantially reduced in the DFDS film compared to that in the blank water film. It indicates that both the 2-FFT and DFDS corrosion inhibitor films can block the migration of corrosive particles to the steel surface, with the DFDS film being the stronger barrier. It also validates the previous experimental results.

Table 5. Diffusion Coefficients in Different Boxes.

box DH+ (m2/s) DCl– (m2/s) DCO2 (m2/s) DHCO3– DCO32– (m2/s) DH3O+ (m2/s)
H2O box 2.44 × 10–4 3.51 × 10–5 1.20 × 10–5 1.81 × 10–5 1.44 × 10–5 1.41 × 10–5
2-FFT box 2.06 × 10–4 1.22 × 10–5 1.18 × 10–5 2.78 × 10–6 8.40 × 10–6 4.70 × 10–6
DFDS box 1.39 × 10–4 7.32 × 10–6 4.86 × 10–6 1.74 × 10–6 5.17 × 10–6 2.93 × 10–6
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Inhibition Mechanism of 2-FFT and DFDS

The inhibition mechanism of 2-FFT and DFDS can be explained based on the experimental and theoretical findings discussed above. As illustrated in Figure 16, the inhibitors undergo adsorption and interact with the metal surface through a combination of physicochemical and chemical processes.

Figure 16.

Figure 16

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Illustrations for the corrosion inhibition mechanism with the inhibitor: (a) 2-FFT and (b) DFDS.

The calculations of electrostatic potential reveal that the chemical adsorption of 2-FFT and DFDS primarily occurs through the bonding of oxygen and the π-electrons of the aromatic ring, in addition to the electrons of the substituted sulfur.

The adsorption of these inhibitors on the metal surface forms a dense inhibitor film, which acts as a protective layer. This film prevents the diffusion of corrosive species toward the metal surface, thereby inhibiting the corrosion process.

In the case of DFDS, its dimer structure with double interaction sites of sulfur, oxygen, and aromatic ring provides enhanced adsorption capabilities. Consequently, DFDS exhibits a higher inhibition efficiency compared to 2-FFT.

Conclusions

This study demonstrates the effectiveness of both 2-FFT and DFDS as green corrosion inhibitors for the N80 steel in a CO2-saturated solution with 3.5% NaCl. The experimental results show that both 2-FFT and DFDS can adsorb on the steel surface to form a protective corrosion inhibitor film, with the cathodic reaction being predominantly inhibited to prevent the corrosion of the N80 steel. Notably, the corrosion inhibition performance of DFDS is superior to that of 2-FFT. The theoretical calculations further support these findings, revealing the adsorption mechanisms of 2-FFT and DFDS on the steel surface. 2-FFT primarily adsorbs through the furan ring and the – SH group, while adsorption occurs via mixed physicochemical adsorption with physical adsorption as the dominant mode. DFDS, on the other hand, chemisorbed on the steel surface as the – S–S– groups, forming coordinating bonds with Fe atoms. A DFDS corrosion inhibitor film is more effective at inhibiting the migration of corrosive particles to the steel surface, providing a higher level of protection against corrosion. In summary, this research provides evidence of the potential of natural food flavors as green corrosion inhibitors for carbon steel in CO2-saturad environments. These findings contribute to the development of sustainable and nontoxic corrosion inhibitors in the oil and gas industry.

Acknowledgments

This work was supported by Liaoning Revitalization Talents Program [Project No. XLYC1902053].

The authors declare no competing financial interest.

Special Issue

Published as part of the ACS Omegavirtual special issue “CO2 Geostorage”.

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