Research Square (Research Square),
Год журнала:
2025,
Номер
unknown
Опубликована: Март 25, 2025
Abstract
This
study
presents
a
comprehensive
investigation
of
N-methyl-2-pyrrolidone
(NMP)
as
corrosion
inhibitor
for
carbon
steel
(C38)
in
1.0
M
HCl
environment,
using
both
theoretical
and
experimental
approaches.
To
the
best
our
knowledge,
this
is
first
time
NMP
has
been
studied
its
anticorrosive
properties.
Electrochemical
tests,
conducted
with
an
SP150
potentiostat
three-electrode
system,
revealed
that
effectively
inhibits
through
cathodic
protection.
The
adsorption
onto
surface
follows
Langmuir
isotherm
model,
confirmed
by
stationary
transient
studies.
results
showed
significant
increase
polarization
resistance,
maximum
inhibition
efficiency
76.82%
at
concentration
10⁻²
M.
Theoretical
analysis
Density
Functional
Theory
(DFT)
indicated
substantial
energy
gap
(Egap
=
6.293
eV)
between
highest
occupied
molecular
orbital
(HOMO)
lowest
unoccupied
(LUMO),
validating
findings.
Molecular
dynamics
(MD)
simulations
further
demonstrated
stable
on
surface,
-606.103
kcal/mol.
Additionally,
Natural
Bond
Orbitals
(NBO)
provided
insights
into
interactions
bonding
characteristics.
Overall,
these
confirm
effective
steel,
offering
valuable
mechanism
potential
industrial
applications.
