Open AccessInhibition Effect of Atenolol on Copper Corrosion in 1M HNO3: Experimental Study and DFT
Author(s) -
Ehouman Ahissan Donatien,
Kafoumba Bamba,
Kogbi Guy Roland,
Bamba Amara,
Kouakou Adjoumani Rodrigue,
Fatogoma Diarrassouba
Publication year - 2021
Publication title -
international research journal of pure and applied chemistry
Language(s) - English
Resource type - Journals
ISSN - 2231-3443
DOI - 10.9734/irjpac/2021/v22i830423
Subject(s) - chemistry , electronegativity , homo/lumo , density functional theory , electron affinity (data page) , atenolol , computational chemistry , ionization energy , erosion corrosion of copper water tubes , copper , molecular orbital , molecule , ionization , organic chemistry , medicine , ion , blood pressure , radiology
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.