One
of
the
successful
techniques
developed
for
inhibition
metal
corrosion
is
utilization
phytochemicals
from
plant
extracts
as
inhibitors.
Theoretical
studies
are
utilized
to
predict
how
organic
components
behave
on
surfaces
and
can
pave
way
development
synthesis
innovative,
efficient
However,
atomic-level
insights
into
mechanisms
these
green
still
needed.
In
this
paper,
interactions
three
active
found
in
aqueous
Peganum
harmala
extract
(harmol,
vasicinone,
harmalol)
with
Fe(110)
surface
theoretically
investigated
using
density
functional
theory
(DFT)
atomistic
molecular
dynamics
(MD)
simulations.
Several
analyses
quantities
related
adsorption,
such
adsorption
energy,
partial
states,
Bader
charge,
charge
difference,
electron
localization
function,
described
detail.
Both
DFT
calculations
MD
simulations
reveal
that
molecules
favor
a
lateral
configuration,
π-back-donation
being
dominant
mechanism
their
onto
Fe
surface.
The
results
indicate
polycyclic
heteroaromatic
compounds
significantly
affect
This
highlights
fact
effectiveness
inhibitors
closely
tied
structure.
Corrosion Engineering Science and Technology The International Journal of Corrosion Processes and Corrosion Control,
Год журнала:
2025,
Номер
unknown
Опубликована: Янв. 15, 2025
This
research
addresses
the
need
for
effective
corrosion
inhibitors
in
industrial
applications,
evaluating
performance
of
4-nitro-2-(((1E,2E)-3-phenylallylidene)amino)aniline
(noted
as
3ph-Schiff
base)
a
inhibitor
comparison
to
benzotriazole
(BTA)
high-concentration
3
M
HCl
environment.
Unlike
studies
conducted
lower
concentrations
(e.g.
0.1
and
1
M),
this
study
aims
assess
under
more
aggressive
conditions.
Rigorous
methods,
including
Tafel
polarisation,
electrochemical
impedance
spectroscopy
(EIS),
mass
loss
measurements,
revealed
variations
inhibition
efficiency
(IE).
Polarisation
data
indicated
that
base
at
0.3%
(approximately
8.96
mM)
achieved
maximum
IE
99.5%,
surpassing
BTA
same
concentration
25.2
mM),
which
recorded
an
96.9%.
Meanwhile,
EIS
analysis
yielded
slightly
values,
with
reaching
90.21%
67.39%,
reflecting
complementary
nature
these
methods.
The
mechanism
is
attributed
strong
adsorption
on
metal
surface,
where
amino
(NH
2
)
nitro
(NO
groups
promote
stable
complex
formation
ions,
enhancing
electron
donation
forming
protective
layer
blocks
corrosive
agents.
Scanning
microscopy
elemental
mapping
confirm
uniform
nitrogen
carbon
surface
coverage,
integral
layer.
acts
both
physical
barrier
passivator,
effectively
reducing
anodic
cathodic
reactions.
combined
effects
adsorption,
blocking
passivation
underscore
base's
superior
acidic
environments.
Abstract
Corrosion
inhibitors
extend
material
lifespan
and
reduce
maintenance
costs
by
forming
protective
layers
on
metallic
surfaces.
Herein,
two
molecular
hybrids:
N
‐(4‐chlorophenyl)‐4‐(3,5‐dimethyl‐1
H
‐pyrazol‐1‐yl)‐6‐morpholino‐1,3,5‐triazin‐2‐amine
(1)
4‐(3,5‐dimethyl‐1
‐pyrazol‐1‐yl)‐
‐(4‐methoxyphenyl)‐6‐morpholino‐1,3,5‐triazin‐2‐amine
(2)
were
prepared
characterized.
inhibition
efficiencies
of
C‐steel
in
acid
evaluated
using
weight
loss,
impedimetric,
potentiometric
techniques,
complemented
computational
calculations.
The
efficiency
(%IE)
was
96.5
%
for
inhibitor
99.2
at
100
ppm
(0.26
mM).
functioned
as
mixed‐type
corrosion
inhibitors,
effectively
protecting
the
steel
surface,
demonstrated
scanning
electron
microscopy
(SEM).
Inhibitors
followed
Temkin
Langmuir
adsorption
model
respectively.
Moreover,
density
functional
theory
(DFT)
neutral
protonated
forms
both
gaseous
aqueous
phases,
revealed
that
derivative
(2),
incorporating
methoxy
group,
exhibited
greater
a
metal
surface
compared
to
Cl‐(electron‐withdrawing
group).
This
is
attributed
electron‐donating
effect
group
consistence
with
experimental
results.
Additionally,
MC
simulations
indicated
higher
value
ΔEads/ΔNi
associated
adsorbate
interaction
thus
more
favorable
stable
surface.
stronger
contributed
significantly
its
superior
performance
(1).
