Articles written in Bulletin of Materials Science
Volume 34 Issue 6 October 2011 pp 1245-1256
The present study describes the inhibition of aluminium in 1N HNO3 with different concentrations of 1,2,4-triazole precursors ATD, BATD and DBATD using gravimetric method, potentiodynamic polarization studies (Tafel), electrochemical impedance spectroscopy (EIS), adsorption studies, surface morphological studies and quantum chemical calculations at 298 K. Polarization studies clearly showed that ATD, BATD and DBATD act as mixed type inhibitors. As the electron density around the inhibitor molecule increases due to substitution, the inhibition efficiency also increases correspondingly. Quantum chemical approach was used to calculate some electronic properties of the molecule to ascertain the correlation between inhibitive effect and molecular structure of the inhibitor. The corrosion inhibition efficiencies of these molecules and the global chemical reactivity relate to some parameters, such as 𝐸HOMO, 𝐸LUMO, gap energy (𝛥 𝐸), electronegativity (𝜒), global hardness (𝜂) and the fraction of electrons transferred from the inhibitor molecule to the metallic atom (𝛥 𝑁). In addition, the local reactivity has been analysed through the Fukui function and condensed softness indices. Both the experimental and theoretical studies agree well in this regard and confirm that DBATD is a better inhibitor than BATD and ATD. The adsorption behaviours of molecules on the copper surface have been studied using molecular dynamics method and density functional theory. The order of inhibitory action is DBATD > BATD > ATD.
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