Open AccessDFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative
Author(s) -
Rehab M. Kubba,
Mustafa Alaa Mohammed,
Luma S. Ahamed
Publication year - 2021
Publication title -
mağallaẗ baġdād li-l-ʿulūm
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.167
H-Index - 6
eISSN - 2411-7986
pISSN - 2078-8665
DOI - 10.21123/bsj.2021.18.1.0113
Subject(s) - adsorption , corrosion , langmuir adsorption model , density functional theory , quinoline , carbon steel , potentiometric titration , derivative (finance) , scanning electron microscope , electrophile , nucleophile , chemistry , materials science , polarization (electrochemistry) , inorganic chemistry , nuclear chemistry , computational chemistry , metallurgy , organic chemistry , composite material , catalysis , electrode , economics , financial economics
A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were studied using potentiometric polarization measurements. The results revealed that the (%IE) for carbon steel corrosion by ADNQ2O is (89.88%). The obtained thermodynamic parameters support the physical adsorption mechanism. The adsorption followed the Langmuir isotherm. The surface change on carbon steel was studied using SEM (Scanning Electron Microscopy).