Inhibition Effect of Atenolol on Copper Corrosion in 1M HNO3: Experimental Study and DFT
Ehouman Ahissan Donatien
*
Laboratoire de Thermodynamique et Physico-Chimie du Milieu, UFR SFA, Université NANGUI ABROGOUA, 02 BP 801 Abidjan 02, Côte-d’Ivoire.
Bamba Kafoumba
Laboratoire de Thermodynamique et Physico-Chimie du Milieu, UFR SFA, Université NANGUI ABROGOUA, 02 BP 801 Abidjan 02, Côte-d’Ivoire.
Kogbi Guy Roland
Laboratoire de Thermodynamique et Physico-Chimie du Milieu, UFR SFA, Université NANGUI ABROGOUA, 02 BP 801 Abidjan 02, Côte-d’Ivoire.
Bamba Amara
Laboratoire de Constitution et Réaction de la Matière, UFR SSMT, Université Félix Houphouët-Boigny, Abidjan Cocody, 22 BP 582 Abidjan 22, Côte-d’Ivoire.
Kouakou Adjoumani Rodrigue
Laboratoire de Thermodynamique et Physico-Chimie du Milieu, UFR SFA, Université NANGUI ABROGOUA, 02 BP 801 Abidjan 02, Côte-d’Ivoire.
Fatogoma Diarrassouba
Laboratoire de Thermodynamique et Physico-Chimie du Milieu, UFR SFA, Université NANGUI ABROGOUA, 02 BP 801 Abidjan 02, Côte-d’Ivoire.
*Author to whom correspondence should be addressed.
Abstract
Atenolol was examined as a copper corrosion inhibitor in 1M nitric acid solution using the mass loss technique and quantum chemical studies, based on density functional theory (DFT) at the B3LYP level with the base 6-311G (d,p). The inhibitory efficiency of the molecule increases with increasing concentration and temperature. The adsorption of the molecule on the copper surface follows the modified Langmuir model. The thermodynamic quantities of adsorption and activation were determined and discussed. The calculated quantum chemical parameters related to the inhibition efficiency are the energy of the highest occupied molecular orbital E(HOMO), the energy of the lowest unoccupied molecular orbital E(LUMO), the HOMO-LUMO energy gap, the hardness (η), softness (S), dipole moment (μ), electron affinity (A), ionization energy (I), absolute electronegativity (χ),absolute electronegativity (χ), fraction (ΔN) of electrons transferred from Atenolol to copper and electrophilicity index(ω). The local reactivity was analyzed through the condensed Fukui function and condensed softness indices to determine the nucleophilic and electrophilic attack sites. There is good agreement between the experimental and theoretical results.
Keywords: Atenolol, corrosion inhibition, copper, density functional theory (DFT), mass loss technique