The
inhibition effect of 2-mercaptobenzothiazole (MBT) on the corrosion
of steel (API 5L X52) in 1 M H2SO4 was investigated
by electrochemical and theoretical methods. The results of the investigation
show that this compound has excellent inhibiting properties for steel
corrosion in sulphuric acid and the inhibition efficiency increases
with the increase in inhibitor concentration. The adsorption of the
inhibitor on the surface of steel was found to obey a Langmuir adsorption
isotherm. The effect of temperature on the corrosion behavior of steel
without and with the inhibitors was studied, and the activation and
thermodynamic parameters were calculated. Ab initio quantum chemical
calculations at the density functional theory (DFT) level were performed
to correlate electronic structure parameters of MBT and its different
tautomers and conformers with its inhibition performance. The quantitative
structure activity relationship (QSAR) approach was also used to correlate
the quantum chemical parameters with the experimentally determined
inhibition efficiencies.
Schiff base N,N′-bis(2-hydroxyethoxyacetophenone)-2,2-dimethyl-1,2-propanediimine
(H2(hppnptn)) as corrosion inhibitor for API 5L grade B
low carbon steel in hydrochloric acid solutions has been studied using
electrochemical techniques and surface techniques. Results showed
that the inhibition occurs through adsorption of the inhibitor molecules
on the metal surface. Thermodynamic parameters for adsorption and
activation processes were determined. Polarization data indicated
that this compound acts as mixed-type inhibitors, and the adsorption
isotherm basically obeys the Langmuir adsorption isotherm. The calculations
of reactivity indices of H2(hppnptn) such as the localization
of frontier molecular orbitals, E
HOMO
, E
LUMO
, energy
gap (Δ
E
), dipole moment (D), hardness (η), softness (σ), the fractions of electrons transferred (ΔN), electrophilicity index (ω), total
energy change (Δ
E
T
), and natural bond orbital (NBO) charge distributions
together with local reactivity by means of Fukui indices were used
to explain the electron transfer mechanism between the H2(hppnptn) molecules and the steel surface.
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