DFT Investigation of Inhibitive Behaviour of Some Phenylurea Derivatives on Steel corrosion

The use of some phenylurea derivatives as steel corrosion inhibitor was investigated. The correlation between inhibitive effect and molecular structures was studied. Some parameters, such as EHOMO, ELUMO, gap energy (∆E), electronegativity (χ), global hardness (η) and the fraction of electrons transferred from the inhibitor molecule to the metallic atom (∆N) were calculated.