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Corrosion inhibition potential of sulfur-containing and aromatic amino acids on magnesium in Hank's solution. / Kasprzhitskii, Anton; Lazorenko, Georgy.
в: Colloids and Surfaces A: Physicochemical and Engineering Aspects, Том 703, 135267, 20.11.2024.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Corrosion inhibition potential of sulfur-containing and aromatic amino acids on magnesium in Hank's solution
AU - Kasprzhitskii, Anton
AU - Lazorenko, Georgy
N1 - This research was funded by a grant from the Ministry of Science and Higher Education of the Russian Federation (Agreement No. 075-15-2022-1111).
PY - 2024/11/20
Y1 - 2024/11/20
N2 - This work investigates the potential inhibition efficiency of sulfur-containing and aromatic amino acids such as cysteine (Cys), methionine (Met), phenylalanine (Phe), tyrosine (Tyr) and tryptophan (Trp) for magnesium in Hank's solution. Theoretical methods including Density Functional Theory (DFT) and Monte Carlo (MC) simulations were applied in order to gain an in-depth understanding of their interaction with the metal surface. The study covers frontier molecular orbitals (HOMO and LUMO), Fukui function, Mulliken electron density distribution analysis and global reactivity descriptors. The adsorption energies were calculated and determined the most stable low energy configurations for the adsorption of selected amino acids on Mg (001) surface. Based on the calculated adsorption energies, our study indicates that Met and Tyr exhibit the highest potential for corrosion inhibition efficiency among the studied amino acids. Compared to Met, Tyr exhibits stronger adsorption on magnesium surface by forming shorter Mg-O bonds with a more negative adsorption energy, which accounts for the better inhibitive performance of Tyr. The findings of these studies can serve as a theoretical basis for the search of green and sustainable corrosion inhibitors that can effectively protect magnesium and its alloys from corrosion damage.
AB - This work investigates the potential inhibition efficiency of sulfur-containing and aromatic amino acids such as cysteine (Cys), methionine (Met), phenylalanine (Phe), tyrosine (Tyr) and tryptophan (Trp) for magnesium in Hank's solution. Theoretical methods including Density Functional Theory (DFT) and Monte Carlo (MC) simulations were applied in order to gain an in-depth understanding of their interaction with the metal surface. The study covers frontier molecular orbitals (HOMO and LUMO), Fukui function, Mulliken electron density distribution analysis and global reactivity descriptors. The adsorption energies were calculated and determined the most stable low energy configurations for the adsorption of selected amino acids on Mg (001) surface. Based on the calculated adsorption energies, our study indicates that Met and Tyr exhibit the highest potential for corrosion inhibition efficiency among the studied amino acids. Compared to Met, Tyr exhibits stronger adsorption on magnesium surface by forming shorter Mg-O bonds with a more negative adsorption energy, which accounts for the better inhibitive performance of Tyr. The findings of these studies can serve as a theoretical basis for the search of green and sustainable corrosion inhibitors that can effectively protect magnesium and its alloys from corrosion damage.
KW - Amino Acids
KW - Corrosion
KW - DFT
KW - Inhibitors
KW - Magnesium
KW - Monte Carlo Simulation
UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85203515658&origin=inward&txGid=8272cc6ffef4296910a7e818e4011170
UR - https://www.mendeley.com/catalogue/8b6c379b-08b2-3577-a124-819fd996d1d0/
U2 - 10.1016/j.colsurfa.2024.135267
DO - 10.1016/j.colsurfa.2024.135267
M3 - Article
VL - 703
JO - Colloids and Surfaces A: Physicochemical and Engineering Aspects
JF - Colloids and Surfaces A: Physicochemical and Engineering Aspects
SN - 0927-7757
M1 - 135267
ER -
ID: 60779362