DFTB Study of Corrosion Inhibitory Properties of ( R )-(−) and ( S )-(+)-Carvone Isomers
Year: 2026
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide Using density functional tight binding (DFTB) calculations, we investigate, for the first time, how molecular chirality modulates the corrosion-inhibition behavior of carvone isomers, the R - and S -isomers, to evaluate their potential as green organic inhibitors. We assess the isomers with respect to their interactions with the α-Fe(110) surface under various environmental conditions. Adsorption energies and geometries, density of states, and charge distribution are analyzed to describe the adsorption-driven inhibition mechanism. The adsorption of the isomers on the α-Fe(110) surface is driven by van der Waals, electrostatic, and chemical interactions. The results reveal that adsorption is governed by a combination of chemisorption and physisorption, mediated by the carbonyl oxygen and π-electron system of the cyclohex-2-enone ring. The ( S )-(+) isomer exhibits a greater corrosion inhibition capacity due to more favorable adsorption energies. The explicit inclusion of solvent water molecules during the simulations does not destabilize the inhibitor–surface interaction. These results indicate that the protective layer remains stable under hydrated conditions. These results suggest that ( R )-(−) and ( S )-(+)-carvone are promising candidates for sustainable corrosion inhibitors, with ( S )-(+)-carvone exhibiting superior adsorption stability.
Source: ACS Omega
Institution: Universidade Federal do Sul e Sudeste do Pará
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,935
Awards: G1438656782, G3690646728
OpenAlex ID: W7134055517