Volume 24, Issue 3, October 2018, Pages 1299–1311
OUEDRAOGO Augustin1, DIKI N’guessan Yao Silvère2, IRIE Bi Irié Williams3, Coulibaly Nagnonta Hippolyte4, and TROKOUREY Albert5
1 Laboratoire de Chimie Physique, Université Félix Houphouët-Boigny, 22BP 582 Abidjan 22, Côte d'Ivoire
2 Laboratoire de Chimie Physique, Université Félix Houphouët-Boigny, 22BP 582 Abidjan 22, Côte d'Ivoire
3 Laboratoire de Chimie Physique, Université Félix Houphouët-Boigny, 22BP 582 Abidjan 22, Côte d'Ivoire
4 Laboratoire de Chimie Physique, Université Félix Houphouët-Boigny, 22BP 582 Abidjan 22, Côte d'Ivoire
5 Laboratoire de Chimie Physique, Université Félix Houphouët Boigny, 22 BP 582 Abidjan 22, Abidjan, Côte d'Ivoire
Original language: English
Copyright © 2018 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
The copper corrosion inhibition in one molar nitric acid by cefpodoxime drug is studied via mass loss technique at 303-323K and quantum chemistry. The results show that the studied drug is an efficient inhibitor which adsorbs spontaneously on copper through Langmuir model. Thermodynamic adsorption functions and activation ones were determined and analyzed. They indicate a predominant physisorption process and an endothermic dissolution process. Scanning electron microscopy was used to characterize the metal surface. Quantum chemical calculations at B3LYP level with 6-31G (d, p) basis set lead to molecular descriptors such as EHOMO (energy of the highest occupied molecular orbital), ELUMO (energy of the lowest unoccupied molecular orbital), ΔE (energy gap) and μ (dipole moment). The global reactivity descriptors such as χ (electronegativity), ƞ (hardness), S (softness) and ω (electrophilicity index) were derived using Koopman’s theorem and analyzed. The local reactivity parameters including Fukui functions f(r ⃗) and local softness s(r ⃗) were determined and discussed. Theoretical results were found to be consistent with the experimental data.
Author Keywords: Adsorption, mass loss, physisorption, Fukui functions, local softness.
OUEDRAOGO Augustin1, DIKI N’guessan Yao Silvère2, IRIE Bi Irié Williams3, Coulibaly Nagnonta Hippolyte4, and TROKOUREY Albert5
1 Laboratoire de Chimie Physique, Université Félix Houphouët-Boigny, 22BP 582 Abidjan 22, Côte d'Ivoire
2 Laboratoire de Chimie Physique, Université Félix Houphouët-Boigny, 22BP 582 Abidjan 22, Côte d'Ivoire
3 Laboratoire de Chimie Physique, Université Félix Houphouët-Boigny, 22BP 582 Abidjan 22, Côte d'Ivoire
4 Laboratoire de Chimie Physique, Université Félix Houphouët-Boigny, 22BP 582 Abidjan 22, Côte d'Ivoire
5 Laboratoire de Chimie Physique, Université Félix Houphouët Boigny, 22 BP 582 Abidjan 22, Abidjan, Côte d'Ivoire
Original language: English
Copyright © 2018 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract
The copper corrosion inhibition in one molar nitric acid by cefpodoxime drug is studied via mass loss technique at 303-323K and quantum chemistry. The results show that the studied drug is an efficient inhibitor which adsorbs spontaneously on copper through Langmuir model. Thermodynamic adsorption functions and activation ones were determined and analyzed. They indicate a predominant physisorption process and an endothermic dissolution process. Scanning electron microscopy was used to characterize the metal surface. Quantum chemical calculations at B3LYP level with 6-31G (d, p) basis set lead to molecular descriptors such as EHOMO (energy of the highest occupied molecular orbital), ELUMO (energy of the lowest unoccupied molecular orbital), ΔE (energy gap) and μ (dipole moment). The global reactivity descriptors such as χ (electronegativity), ƞ (hardness), S (softness) and ω (electrophilicity index) were derived using Koopman’s theorem and analyzed. The local reactivity parameters including Fukui functions f(r ⃗) and local softness s(r ⃗) were determined and discussed. Theoretical results were found to be consistent with the experimental data.
Author Keywords: Adsorption, mass loss, physisorption, Fukui functions, local softness.
How to Cite this Article
OUEDRAOGO Augustin, DIKI N’guessan Yao Silvère, IRIE Bi Irié Williams, Coulibaly Nagnonta Hippolyte, and TROKOUREY Albert, “Copper Corrosion Inhibition by Cefpodoxime Drug in 1M Nitric Acid : Experimental and DFT approaches,” International Journal of Innovation and Applied Studies, vol. 24, no. 3, pp. 1299–1311, October 2018.
