@article{ajmse20231112,
author={{Donatien, Ehouman Ahissan and Amara, Bamba and Hadja, Toure and Eric, Adou and Rodrigue, Kouakou Adjoumani and Kalifa, Mariko and Ahemou, Dja and Paulin, Niamien and Benjamin, Yao},
title={Inhibition Effect of Tenoxicam on Copper Corrosion in HNO<SUB>3</SUB>: Experimental Study and DFT},
journal={American Journal of Materials Science and Engineering},
volume={11},
number={1},
pages={7--15},
year={2023},
url={http://pubs.sciepub.com/ajmse/11/1/2},
issn={2333-4673},
abstract={Tenoxicam 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 B3LYP/6-31G(d). 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 functions related to the adsorption and the activation processes were calculated and discussed. The calculated quantum chemical parameters correlated to the inhibition efficiency are the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), the HOMO-LUMO energy gap, hardness (¦Ç), softness (S), the dipole moment (¦Ì), the electron affinity (A), the ionization energy (I), the absolute electronegativity (¦Ö), the fraction (?N) of electrons transferred from (MBT) to copper and the electrophilicity index (¦Ø). 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.},
doi={10.12691/ajmse-11-1-2}
publisher={Science and Education Publishing}
}