标题：Density Functional Theory modeling and Monte Carlo simulation assessment of inhibition performance of two Quinoxaline Derivatives for Steel Corrosion
期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2016
卷号：7
期号：11
页码：4011-4023
出版社：University of Mohammed Premier Oujda
摘要：Quantum chemical calculations using the density functional theory (DFT) at the B3LYP/6-31G(d,p) level were performed ontwo quinoxaline derivatives named: 1-ethyl-3-methylquinoxalin-2(1H)-one (Et-N-Q=O) and 1- benzyl-3-methylquinoxalin-2(1H)-one (Bz-N-Q=O) in order to correlate the structural and electronic properties, such as HOMO, LUMO energy values, frontier orbital energy gap, molecular dipole moment (μ), electron affinity (A), ionization potential (I), electronegativity (χ), global hardness (η), softness (σ), the fraction of electron transferred (ΔN), electrophilicity index (ω), back-donation (ΔE back-donation ) and Mulliken charges with the inhibitive action of these inhibitors on the mild steel corrosion in molar hydrochloric acid. Monte Carlo simulations were also executed to simulate the adsorption of the two quinoxaline derivatives on Fe (111) surface in the presence of molecules of water and the results show that Bz-N-Q=O is the most effective as corrosion inhibitor for mild steel in 1 M HCl medium.
关键词：Corrosion; Inhibition; Mild steel; HCl medium; DFT; Electronic properties; Monte Carlo simulation
