DFT Calculations on Corrosion Inhibition of Aluminum by Some Carbohydrates
Salim M. Khalil
Department of Chemistry and Chemical Technology, Faculty of Science, Tafila Technical University, P.O.Box 179, Tafila 66110, Jordan
Ghassab M. Al-Mazaideh *
Department of Chemistry and Chemical Technology, Faculty of Science, Tafila Technical University, P.O.Box 179, Tafila 66110, Jordan
Nozha M. Ali
Department of Chemistry, School of Basic Science, Libyan Academy for Graduate Studies, P.O.Box 79031, Tripoli, Libya
*Author to whom correspondence should be addressed.
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.
Keywords: Aluminum, DFT, carbohydrates, inhibitors, corrosion