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 -