Molecular Simulation,
Journal Year:
2024,
Volume and Issue:
50(16), P. 1447 - 1464
Published: Oct. 25, 2024
This
study
utilises
a
combination
of
density
functional
theory
(DFT)
approach,
6-31G
(d,
p)
basis
set,
and
Monte
Carlo
(MC)
simulations.
The
goal
is
to
understand
the
relationship
between
structure
properties
heterocyclic
inhibitors
how
they
interact
with
Fe
(110)
surfaces.
Furan,
pyrrole,
thiophene,
pyridine,
pyridazine,
pyrimidine,
indole,
benzofuran,
carbazole,
quinolone,
isoquinoline,
imidazole
are
chemicals
that
were
looked
at
in
this
study.
DFT
calculations
provide
important
insights
into
various
inhibitors,
such
as
molecular
structure,
dipole
moments,
electrostatic
potential
maps,
Reduced
Density
Gradient
(RDG),
UV
spectroscopy,
thermal
characteristics.
Carbazole
has
smallest
energy
difference
(4.789
eV)
highest
softness
(0.209
eV−1),
It
also
most
chemical
activity,
Furthermore,
models
demonstrate
these
derivatives
have
favourable
adsorption
energies
on
surface.
Among
them,
carbazole
shows
significant
inhibitory
potential.
confirms
compound
biggest
negative
(−95.495)
actually
fits
MC
simulation
for
when
it
not
charged.
much
stronger
than
oxazole,
showing
molecule
affects
well
an
inhibitor
works.
Oriental Journal Of Chemistry,
Journal Year:
2025,
Volume and Issue:
41(1), P. 57 - 65
Published: Feb. 28, 2025
Preserving
metals
by
inhibiting
corrosion
is
crucial;
however,
many
traditional
inhibitors
are
environmentally
hazardous
due
to
their
toxicity
and
non-biodegradability.
Therefore,
this
study
proposes
ethyl
2-oxo-2H-chromene-3-carboxylate
as
an
eco-friendly
inhibitor.
The
analysis
was
carried
out
on
aluminum
in
a
hydrochloric
acid
molar
solution
using
gravimetry
Density
Functional
Theory
(DFT).
findings
revealed
that
exhibited
significant
inhibition
with
efficiency
of
90.5%
at
concentration
5.10-4
M
45°C.
adsorption
behavior
followed
the
Temkin
model,
indicating
favorable
surface
interactions.
Additionally,
lower
activation
energy
inhibited
medium
endothermic
dissolution
aluminum,
indicated
calculated
thermodynamic
parameters,
suggest
chemical
adsorption.
DFT
calculations
negative
fraction
(ΔN
=
-0.153
eV),
chemisorption
facilitated
electron
transfer
from
3s
orbital
2-oxo-2H-chromene-3-carboxylate.
Frontier
highlighted
active
sites
O16,
C9,
C13
atoms,
supporting
mechanisms
molecular
ChemistrySelect,
Journal Year:
2025,
Volume and Issue:
10(13)
Published: March 28, 2025
Abstract
This
study
explores
the
corrosion
inhibition
performance
of
novel
organic
compounds
(C1–C10)
on
Fe
(110)
metal
surface
using
density
functional
theory
(DFT)
and
Monte
Carlo
simulations
(MC).
The
electronic
properties,
including
HOMO
(−5.209
to
−5.294
eV),
LUMO
(−1.458
−1.483
energy
gaps
(3.734–3.811
were
calculated.
Compounds
with
lower
gaps,
such
as
C4
(3.734
exhibited
higher
reactivity
due
enhanced
electron‐donating
ability.
Global
hardness
(1.867–1.906
eV)
softness
(0.262–0.268
eV⁻¹)
further
confirmed
stability
trends.
Electron
transfer
(
ΔN
:
1.770–1.790)
back‐donation
energies
from
(−0.467
−0.476
indicated
strong
inhibitor‐metal
interactions.
revealed
adsorption
ranging
−143.821
−184.859
kcal/mol,
confirming
spontaneous
adsorption.
C10
demonstrated
highest
(−184.859
kcal/mol)
indicating
superior
efficiency.
systematic
addition
─CH3
groups
influenced
properties
behavior,
longer
alkyl
chains
enhancing
hydrophobic
protection
effects.
dipole
moment
values
studied
increase
significantly
gas
phase
aqueous
(DMSO)
polarity
improved
solubility
in
polar
solvents.
provides
insights
into
designing
effective
inhibitors
highlights
utility
computational
methods
predicting
their
performance.
