TY - JOUR

T1 - Hydroxyl-containing aliphatic amino acids and their peptide derivatives as green corrosion inhibitors for copper in an alkaline medium

AU - Kasprzhitskii, Anton

AU - Lazorenko, Georgy

N1 - The authors acknowledged the support by the Ministry of Science and Higher Education of the Russian Federation (grant No. FSUS-2024-0027).

PY - 2025/9

Y1 - 2025/9

N2 - This paper investigates the mechanisms of inhibition of copper surface corrosion in alkaline medium by hydroxy-containing aliphatic amino acids, such as serine (Ser), threonine (Thr) and their dipeptides (Ser-Ser, Thr-Thr and Ser-Thr). To gain insight into their interaction with the metal surface, theoretical methods including density functional theory (DFT) and molecular dynamics (MD) simulations were applied. The study covers frontier molecular orbitals (HOMO and LUMO) analysis, Fukui function, Mulliken electron density distribution analysis and global reactivity descriptors. Peptide bond formation was shown to significantly enhance the inhibitory activity compared to single amino acids (adsorption energy changes from ≈ −22 kcal mol−1 to −46 kcal mol−1), with the mixed Ser-Thr dipeptide exhibiting the most negative adsorption energy value (≈ −48 kcal mol−1) and a notable reduction in interatomic distances to the copper surface (O···Cu and N···Cu to 2.3–2.9 Å). The results are in agreement with the frontier orbitals data and confirm the high efficiency of Ser-Thr as a potential corrosion inhibitor in the alkaline media. The synergistic effect of combining Ser and Thr in dipeptide form can serve as a foundation for further research into environmentally friendly peptide-based corrosion inhibitors.

AB - This paper investigates the mechanisms of inhibition of copper surface corrosion in alkaline medium by hydroxy-containing aliphatic amino acids, such as serine (Ser), threonine (Thr) and their dipeptides (Ser-Ser, Thr-Thr and Ser-Thr). To gain insight into their interaction with the metal surface, theoretical methods including density functional theory (DFT) and molecular dynamics (MD) simulations were applied. The study covers frontier molecular orbitals (HOMO and LUMO) analysis, Fukui function, Mulliken electron density distribution analysis and global reactivity descriptors. Peptide bond formation was shown to significantly enhance the inhibitory activity compared to single amino acids (adsorption energy changes from ≈ −22 kcal mol−1 to −46 kcal mol−1), with the mixed Ser-Thr dipeptide exhibiting the most negative adsorption energy value (≈ −48 kcal mol−1) and a notable reduction in interatomic distances to the copper surface (O···Cu and N···Cu to 2.3–2.9 Å). The results are in agreement with the frontier orbitals data and confirm the high efficiency of Ser-Thr as a potential corrosion inhibitor in the alkaline media. The synergistic effect of combining Ser and Thr in dipeptide form can serve as a foundation for further research into environmentally friendly peptide-based corrosion inhibitors.

KW - Copper

KW - Corrosion

KW - Density Functional Theory (DFT)

KW - Dipeptides

KW - Hydroxy-containing aliphatic amino acids

KW - Inhibitors

KW - Molecular Dynamics (MD) simulations

UR - https://www.scopus.com/pages/publications/105012151438

UR - https://www.mendeley.com/catalogue/1c8acbee-7516-306b-840f-f1640b7ca9fc/

U2 - 10.1016/j.biteb.2025.102228

DO - 10.1016/j.biteb.2025.102228

M3 - Article

VL - 31

JO - Bioresource Technology Reports

JF - Bioresource Technology Reports

SN - 2589-014X

M1 - 102228

ER -