Computational Study of Some Urolithin Derivatives-based Biomass Corrosion Inhibitors on the Fe (110), Cu(111) and Al(111) Surface
Corrosion poses a significant economic and environmental burden, highlighting the need for sustainable corrosion inhibitors. This study investigates the potential of urolithin derivatives (UroE, UroM5, UroM6, and UroM7) as eco-friendly corrosion inhibitors for Fe(110), Cu(111), and Al(111) surfaces...
Saved in:
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Koya University
2025-02-01
|
| Series: | ARO-The Scientific Journal of Koya University |
| Subjects: | |
| Online Access: | https://aro.koyauniversity.org/index.php/aro/article/view/1828 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1825207047575044096 |
|---|---|
| author | Rebaz A. Omer |
| author_facet | Rebaz A. Omer |
| author_sort | Rebaz A. Omer |
| collection | DOAJ |
| description |
Corrosion poses a significant economic and environmental burden, highlighting the need for sustainable corrosion inhibitors. This study investigates the potential of urolithin derivatives (UroE, UroM5, UroM6, and UroM7) as eco-friendly corrosion inhibitors for Fe(110), Cu(111), and Al(111) surfaces. The research uses Density Functional Theory (DFT) calculations and Monte Carlo (MC) simulations to compute quantum chemical parameters, Fukui function, and noncovalent interactions. The results show that compounds with strong hydrogen bonding interactions form more robust bonds with the metal surface, potentially leading to enhanced corrosion protection. UroM5 demonstrates superior stability and lower reactivity due to its high band gap energy. MC simulations reveal that the adsorption energies of urolithin derivatives on metal surfaces follow a trend: UroM5 > UroM6 > UroE > UroM7, suggesting a stronger binding affinity for these metals. Thermal characteristics, particularly Gibbs free energy, were also investigated. The results suggest that a temperature increase from 825 to 1000 K may induce a transition from physisorption to chemisorption for all chemicals on the metal surface. These comprehensive analyses provide valuable insights into the mechanism and efficiency of urolithin derivatives as corrosion inhibitors, paving the way for the development of novel and eco-friendly anti-corrosion materials.
|
| format | Article |
| id | doaj-art-bfe4bc937b764bb282edee129c534551 |
| institution | Kabale University |
| issn | 2410-9355 2307-549X |
| language | English |
| publishDate | 2025-02-01 |
| publisher | Koya University |
| record_format | Article |
| series | ARO-The Scientific Journal of Koya University |
| spelling | doaj-art-bfe4bc937b764bb282edee129c5345512025-02-07T00:33:25ZengKoya UniversityARO-The Scientific Journal of Koya University2410-93552307-549X2025-02-0113110.14500/aro.11828Computational Study of Some Urolithin Derivatives-based Biomass Corrosion Inhibitors on the Fe (110), Cu(111) and Al(111) SurfaceRebaz A. Omer0Department of Chemistry, Faculty of Science and Health, Koya University, Koya, Kurdistan Region – F.R. Iraq Corrosion poses a significant economic and environmental burden, highlighting the need for sustainable corrosion inhibitors. This study investigates the potential of urolithin derivatives (UroE, UroM5, UroM6, and UroM7) as eco-friendly corrosion inhibitors for Fe(110), Cu(111), and Al(111) surfaces. The research uses Density Functional Theory (DFT) calculations and Monte Carlo (MC) simulations to compute quantum chemical parameters, Fukui function, and noncovalent interactions. The results show that compounds with strong hydrogen bonding interactions form more robust bonds with the metal surface, potentially leading to enhanced corrosion protection. UroM5 demonstrates superior stability and lower reactivity due to its high band gap energy. MC simulations reveal that the adsorption energies of urolithin derivatives on metal surfaces follow a trend: UroM5 > UroM6 > UroE > UroM7, suggesting a stronger binding affinity for these metals. Thermal characteristics, particularly Gibbs free energy, were also investigated. The results suggest that a temperature increase from 825 to 1000 K may induce a transition from physisorption to chemisorption for all chemicals on the metal surface. These comprehensive analyses provide valuable insights into the mechanism and efficiency of urolithin derivatives as corrosion inhibitors, paving the way for the development of novel and eco-friendly anti-corrosion materials. https://aro.koyauniversity.org/index.php/aro/article/view/1828Urolithinsfunctional theoryFukui functionGlobal reactivityMonte Carlo simulations |
| spellingShingle | Rebaz A. Omer Computational Study of Some Urolithin Derivatives-based Biomass Corrosion Inhibitors on the Fe (110), Cu(111) and Al(111) Surface ARO-The Scientific Journal of Koya University Urolithins functional theory Fukui function Global reactivity Monte Carlo simulations |
| title | Computational Study of Some Urolithin Derivatives-based Biomass Corrosion Inhibitors on the Fe (110), Cu(111) and Al(111) Surface |
| title_full | Computational Study of Some Urolithin Derivatives-based Biomass Corrosion Inhibitors on the Fe (110), Cu(111) and Al(111) Surface |
| title_fullStr | Computational Study of Some Urolithin Derivatives-based Biomass Corrosion Inhibitors on the Fe (110), Cu(111) and Al(111) Surface |
| title_full_unstemmed | Computational Study of Some Urolithin Derivatives-based Biomass Corrosion Inhibitors on the Fe (110), Cu(111) and Al(111) Surface |
| title_short | Computational Study of Some Urolithin Derivatives-based Biomass Corrosion Inhibitors on the Fe (110), Cu(111) and Al(111) Surface |
| title_sort | computational study of some urolithin derivatives based biomass corrosion inhibitors on the fe 110 cu 111 and al 111 surface |
| topic | Urolithins functional theory Fukui function Global reactivity Monte Carlo simulations |
| url | https://aro.koyauniversity.org/index.php/aro/article/view/1828 |
| work_keys_str_mv | AT rebazaomer computationalstudyofsomeurolithinderivativesbasedbiomasscorrosioninhibitorsonthefe110cu111andal111surface |