Theoretical study using DFT calculations on inhibitory action of two pyrazole compounds on corrosion of Steel in phosphoric acid
| Dublin Core | PKP Metadata Items | Metadata for this Document | |
| 1. | Title | Title of document | Theoretical study using DFT calculations on inhibitory action of two pyrazole compounds on corrosion of Steel in phosphoric acid |
| 2. | Creator | Author's name, affiliation, country | TOUZANI RACHID |
| 2. | Creator | Author's name, affiliation, country | Benhadou I |
| 2. | Creator | Author's name, affiliation, country | HAMMOUTI Belkheir |
| 2. | Creator | Author's name, affiliation, country | Merad N. |
| 2. | Creator | Author's name, affiliation, country | Ghalem S |
| 3. | Subject | Discipline(s) | |
| 3. | Subject | Keyword(s) | Corrosion, H3PO4, Inhibitors, Pyrazole, DFT calculations |
| 4. | Description | Abstract | The inhibitive effect of three substituted pyrazoles, 1H-pyrazole (P1) and ethyl 5-methyl-1H-pyrazole-3-carboxylate (P2) against the steel corrosion in phosphoric acid solution is investigated using density functional approach B3LYP/ 3-21G* calculations. Results obtained by weight loss in part 1, show that P2 is the best inhibitor.The kinetic and adsorption parameters obtained in part 2 indicated that these pyrazoles acted preferentially by chemical adsorption. The calculated quantum chemical parameters are the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), the separation energy (DE), dipole moment (µ), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), and the total energy. The obtained data are discussed according to the inhibition efficiencies (E %) obtained. |
| 5. | Publisher | Organizing agency, location | |
| 6. | Contributor | Sponsor(s) | |
| 7. | Date | (YYYY-MM-DD) | 29-05-2017 |
| 8. | Type | Status & genre | Peer-reviewed Article |
| 8. | Type | Type | |
| 9. | Format | File format | |
| 10. | Identifier | Uniform Resource Identifier | https://revues.imist.ma/index.php/JACEP/article/view/9034 |
| 11. | Source | Title; vol., no. (year) | Journal of Applied Chemistry and Environment Protection; Vol 1, No 1 (2016): JACEP Volume 1 Issue 1 2016 |
| 12. | Language | English=en | en |
| 13. | Relation | Supp. Files | |
| 14. | Coverage | Geo-spatial location, chronological period, research sample (gender, age, etc.) | |
| 15. | Rights | Copyright and permissions |
Copyright (c) 2017 Journal of Applied Chemistry and Environment Protection |