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. 2022 Aug 4;12(1):13450.
doi: 10.1038/s41598-022-17589-y.

Corrosion inhibition of a novel antihistamine-based compound for mild steel in hydrochloric acid solution: experimental and computational studies

Mohammad Ghaderi  1 , Ahmad Ramazani S A  2 , Azadeh Kordzadeh  1 , Mohammad Mahdavian  3 , Eiman Alibakhshi  4   5 , Arash Ghaderi  6
Affiliations

Corrosion inhibition of a novel antihistamine-based compound for mild steel in hydrochloric acid solution: experimental and computational studies

Mohammad Ghaderi et al. Sci Rep. .

Abstract

Focused on the assessment of the diphenhydramine hydrochloride (DPH) capabilities as an alternative to conventional and harmful industrial corrosion inhibitors, electrochemical techniques were employed. The optimum concentration of 1000 ppm was determined by molecular simulation and validated through electrochemical experiments. The results acquired from the electrochemical impedance spectroscopy (EIS) study showed that DPH at a concentration of 1000 ppm has a corrosion efficiency of 91.43% after 6 h immersion. The DPH molecules' orientation on the surface was assessed based on EIS predicting horizontal adsorption on the surface. Molecular simulations were done to explore the adsorption mechanism of DPH. The DPH molecules' orientation on the surface was also assessed based on computational studies confirming the horizontal adsorption predicted by EIS.

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Conflict of interest statement

The authors declare no competing interests.

Figures

Figure 1
Figure 1
The chemical structure of DPH, the carbon, nitrogen, hydrogen, and oxygen are shown with cyan, blue, white, and red spheres, respectively. Also, the calculated pK value of nitrogen is determined.
Figure 2
Figure 2
Nyquist (left) and Bode (right) diagrams for prepared samples after 1 h (a,b), 3 h (c,d), 6 h (e,f) and 24 h (g,h) immersion in 1 M HCl solution containing various concentration of DPH at room temperature.
Figure 3
Figure 3
PDP curves after 24 h immersion of MS in 1 M HCl solution without DPH and with different concentrations of DPH at room temperature (a) PDP curves shifted to E = 0 (b).
Figure 4
Figure 4
Temkin (a), Freundlich (b), Frumkin (c), and Langmuir (d) isotherms used for studying adsorption of DPH on MS surface after 24 h immersion of MS in 1 M HCl solution containing 0–1000 ppm DPH at room temperature.
Figure 5
Figure 5
FE-SEM image of MS immersed in 1 M HCl solution without (a) and with 1000 ppm DPH (b) after 4 h.
Figure 6
Figure 6
Map analysis of the MS surface immersed in 1 M HCl solution without (a) and with (b) 1000 ppm DPH after 4 h.
Figure 7
Figure 7
AFM analysis of MS immersed in 1 M HCl solution without (a) and with 1000 ppm DPH (b) after 4 h.
Figure 8
Figure 8
FTIR spectra of MS surface immersed in 1 M HCl solution with 1000 ppm DPH after 4 h.
Figure 9
Figure 9
UV–Vis spectrum of 1 M HCl solution containing 1000 ppm DPH before and after 12 h immersion of MS.
Figure 10
Figure 10
GIXRD spectra of the MS surface submerged in 1 M HCl solution without and with 1000 ppm DPH after 4 h.
Figure 11
Figure 11
XPS survey and high-resolution spectra from the surface of MS immersed in the 1 M HCl solution containing 1000 ppm DPH after 4 h.
Figure 12
Figure 12
Contact angle of the surface of MS immersed in 1 M HCl solution containing various concentrations of DPH after 4 h.
Figure 13
Figure 13
The HOMO and LUMO of neutral (a) and protonated (b) DPH. The color scheme is the same as Fig. 1. The positive and negative surfaces are presented with red and green colors, respectively.
Figure 14
Figure 14
The snapshot of adsorption of DPH on the MS crystal at 250 ppm (a), 500 ppm (b), 750 ppm (c), and 1000 ppm (d) concentrations during simulation time. The carbon, nitrogen, hydrogen, oxygen, and iron are shown with cyan, blue, white, red, and purple vdW spheres, respectively. The water and acid molecules were eliminated for the clarity of the plot. The adsorption of DPH molecules on iron at 250 ppm. 500 ppm, 750 ppm, and 1000 ppm concentrations are shown in Videos S1, S2, S3, and S4 in the supplementary information, respectively.
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