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Research Article Open access CC BY 4.0

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/2016/29288

Abstract

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.

Aluminum DFT carbohydrates inhibitors corrosion

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