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.
Cited by 11
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