2,3-bis-phenylamino-but-2-enedioc acid diethyl ester as a corrosion inhibitor on mild steel, Aluminum, and zinc surface. a computational study
2022
IORHUNA, Fater | Nyijime, Thomas Aondofa
AbstractZinc Aluminum and Mild steel are some of the metallic materials highly used in construction of different materials of economic importance, though susceptible to corrosion at different environment exposed. Control of this corrosion inhibition is done through the help of some inhibitors. This study used density functional theory DFT parameters and molecular dynamic simulation energy parameters to study the mechanism of the corrosion inhibition of 2,3-bis-phenylamino-but-2-enedioc acid diethyl ester on Zn (110), Fe (111) and Al (110). The low adsorption/binding energy values for Zn and Al indicated mild inhibition and Physisorption. While the adsorption value obtained by Fe surface indicated mild steel mechanism was chemical. From the bond angle calculation, the molecule is expected to have exhibited sp2 hybridization with much of p-orbital on the metal surface hence the calculated bond angles for the inhibitor molecule for both surfaces is trigonal planer (±180 or ±0°)
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