Atomistic Analysis of the Microbial Influence on the Adsorption Characteristic of Sulfur, Hydrogen, and SO<sub>4</sub>on Iron Surfaces

Asif, Mohammad; Khan, Faisal; Hawboldt, Kelly

doi:10.1021/acs.iecr.3c02592

Cited by 3 publications

References 70 publications

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Atomistic Analysis of Sulphonamides as a Microbial Influenced Corrosion (MIC) Inhibitor

Asif,

Korlapati,

Khan

et al. 2024

ACS Omega

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Four sulfonamide-type microbial inhibitors were studied using density functional theory (DFT) to assess their effectiveness in controlling microbial corrosion. The experimental techniques (FTIR, SEM, EIS, EFM, and AFM) are beneficial for measuring properties such as chemical composition, bond formation, electrochemical behavior, and surface topography; however, DFT can be useful as a new method for understanding microbial corrosion. Sulfacetamide (SFC), sulfamerazine (SFM), sulfapyridine (SFP), and sulfathiazole (SFT) uniformly adsorb onto the iron surface and block the active site, reducing the corrosion rate. To study the effect on microbial activity, a 0.6 eV electric field was applied. The absolute increase in the interaction energy indicates that sulfonamides are effective microbial inhibitors. Electronic SFC, SFM, SFP, and SFT descriptors agree with the experimental inhibition efficiency. The shift of the density of state (DOS) toward a low energy level for sulfonamides indicates the stabilization of these molecules at the Fe (100) surface. The population analysis combined with atomic and molecular parameters further explains the anticorrosive mechanism of sulphonamides.

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Atomistic Analysis of Sulphonamides as a Microbial Influenced Corrosion (MIC) Inhibitor

Asif,

Korlapati,

Khan

et al. 2024

ACS Omega

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Effect of sulfur on synergistic corrosion behavior of Q235 and 16Mn steel in sodium aluminate solution

Li,

Quan,

et al. 2024

Sci Rep

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Effect of Sulfur on synergistic corrosion behavior of Q235 and 16Mn steel in sodium aluminate solution

Li,

Quan,

et al. 2024

Preprint

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In this study, the corrosion electrochemistry and corrosion behavior of two steels were studied under the simulated alumina production conditions. The corrosion rate of 16Mn steel is greater than that of Q235 steel. The effect of S2− concentration on corrosion rate was significantly higher than that of S2O32−. The synergistic corrosion rates of Q235 and 16Mn steels increase at first and then decrease with the sulfur content, and the peak value appears when the concentration of S2− and S2O32− is 4 g/L and 3 g/L respectively. There are two main types of corrosion products: one is surface octahedral grain, which is composed of Fe2O3, Fe3O4 and Al2O3.The other is the interlayer corrosion between the surface layer and the matrix, which is composed of FeS, FeS2 and NaFeO2.The formation mechanism of the corrosion and corrosion mechanism were obtained by analyzing the phenomenon of ion competitive adsorption. Further validation and analysis of ion competition adsorption phenomenon were conducted using first-principles calculations based on density functional theory (DFT). The formation of corrosion products on the steel surface was investigated at an ion level, and the adsorption energies of OH− and S2− at the top site of Fe(110) surface were calculated. It was found that S2− is more likely to be adsorbed on the Fe(110) surface compared to OH−. The corrosion mechanism of steel is discussed preliminarily.

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Atomistic Analysis of the Microbial Influence on the Adsorption Characteristic of Sulfur, Hydrogen, and SO₄on Iron Surfaces

Cited by 3 publications

References 70 publications

Atomistic Analysis of Sulphonamides as a Microbial Influenced Corrosion (MIC) Inhibitor

Atomistic Analysis of Sulphonamides as a Microbial Influenced Corrosion (MIC) Inhibitor

Effect of sulfur on synergistic corrosion behavior of Q235 and 16Mn steel in sodium aluminate solution

Effect of Sulfur on synergistic corrosion behavior of Q235 and 16Mn steel in sodium aluminate solution

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Atomistic Analysis of the Microbial Influence on the Adsorption Characteristic of Sulfur, Hydrogen, and SO4on Iron Surfaces

Cited by 3 publications

References 70 publications

Atomistic Analysis of Sulphonamides as a Microbial Influenced Corrosion (MIC) Inhibitor

Atomistic Analysis of Sulphonamides as a Microbial Influenced Corrosion (MIC) Inhibitor

Effect of sulfur on synergistic corrosion behavior of Q235 and 16Mn steel in sodium aluminate solution

Effect of Sulfur on synergistic corrosion behavior of Q235 and 16Mn steel in sodium aluminate solution

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Product

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Atomistic Analysis of the Microbial Influence on the Adsorption Characteristic of Sulfur, Hydrogen, and SO₄on Iron Surfaces