DFT Calculations on Corrosion Inhibition of Aluminum by Some Carbohydrates
Salim M. Khalil, Ghassab M. Al-Mazaideh, Nozha M. Ali
International Journal of Biochemistry Research & Review · pp. 1–7 · Published 14 Oct 2016
10.9734/IJBCRR/2016/29288Abstract
We have performed a DFT calculations on glucose, fructose, lactose, maltose and sucrose as corrosion inhibitors of aluminum with complete optimization of geometries using B3LYP/6-31 G level (d, p) to find a relation between the molecular structure and corrosion inhibition. Frontier orbitals and quantum parameters together with calculated thermodynamic function ∆G for adsorption of the inhibitors on aluminum are reported. Glucose and fructose are found to be the most efficient, followed by lactose and maltose. Sucrose shows poor inhibitive effect.
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