期刊名称：International Journal of Innovative Research in Science, Engineering and Technology
印刷版ISSN：2347-6710
电子版ISSN：2319-8753
出版年度：2016
卷号：5
期号：3
页码：3977
DOI：10.15680/IJIRSET.2016.0503154
出版社：S&S Publications
摘要：The inhibition of corrosion of mild steel in 2-amino 4, 6- dimethyl pyrimidine has been evaluated usingmass loss techniques and quantum chemical studies using Density Functional Theory (DFT) methods. The analysisproved that the inhibition efficiency depend on the nature and concentration of the inhibitor. The inhibition efficiencyincreases with the increase of inhibitor concentration. The mechanism of bonding between the metallic surface and theinhibitor was studied by FTIR spectra. Various quantum chemical parameters like highest occupied molecular orbitalenergy (EHUMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (ΔE), dipole moment (μ), softness (σ)have been calculated. The temperature effect on the corrosion of steel in 60 ppm of chloride ion with and without theinhibitor was studied in the temperature range from 303-343 K. Surface morphology studies like the scanning electronmicroscopy (SEM) results showed the formation of a protective film on the metal surface. Surface morphology ofinhibited mild steel was analyzed by SEM with dispersive X-ray spectroscopy (SEM-EDX) and atomic forcemicroscopy (AFM). Surface studies were carried out to study the influence of inhibitor and the progress of corrosion atthe metal solution interface.
关键词：Mild steel; density functional theory; corrosion inhibition; mass loss; pyrimidine derivative; HOMO;LUMO; optimized structure
