Electrochemical and theoretical investigation of oxadiazole derivatives as corrosion inhibitors for brass (Cu58Zn40Pb2) in simulated cooling water par A. Rochdi

International Journal of Electrochemical Science 20 (2025) 101034

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International Journal of Electrochemical Science
journal homepage: www.editorialmanager.com/ijoes

Electrochemical and theoretical investigation of oxadiazole derivatives as
corrosion inhibitors for brass (Cu58Zn40Pb2) in simulated cooling water
A. Rochdi a, A. Chraka b, N. Er-rahmany a , R. Touir a,c,*,1, M. Ebn Touhami a , M. Chahboune d,
H. Larhzil a,c , B. Mernari e, J. Saranya f , Hatem A. Abuelizz g , A. Zarrouk h,**,2
a

Laboratory of Advanced Materials and Process Engineering, Faculty of Science, Ibn Tofail University, Kenitra, Morocco
Laboratory of Engineering Materials and Sustainable Energy, Faculty of Science, Abdelmalek Essaadi University, Tetouan, Morocco
c
Regional Center of Education and Training Professions (CRMEF), Kenitra, Morocco
d
Laboratory of Biology and Health, Faculty of Science, Ibn Tofail University, Kenitra, Morocco
e
Laboratory of Engineering and Applied Technologies, School of Technology, Beni Mellal, Morocco
f
Department of Chemistry, Dr. N.G.P. Arts and Science College, Coimbatore, Tamil Nadu, India
g
Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, PO Box 2457, Riyadh 11451, Saudi Arabia
h
Laboratory of Materials, Nanotechnology and Environment, Faculty of Sciences, Mohammed V University in Rabat, Av. Ibn Battouta, PO Box 1014, Agdal-Rabat,
Morocco
b

A R T I C L E I N F O

A B S T R A C T

Keywords:
Oxadiazoles derivatives
Brass Cu58Zn40Pb2 corrosion inhibition
Simulated cooling water system
Temperature and immersion time effect
Theoretical investigations

The effect of temperature and immersion time on the anticorrosion character of two oxadiazoles derivatives,
namely 2,5-bis(3-methylphenyl)-1,3,4-oxadiazole (3-MPOX) and 2,5-bis(4-methylphenyl)-1,3,4-oxadiazole (4MPOX) for a brass Cu58Zn40Pb2 substrate in a simulated cooling water system (SCWS) solution was investigated
using a potentiodynamic polarization curve (PDP) and electrochemical impedance spectroscopy (EIS). In order to
explain the action mode and confirm the anticorrosion performance order, DFT calculations and MD simulation
were conducted. The PDP results showed that 3-MPOX and 4-MPOX act as a mixed type inhibitor and their
anticorrosion efficiency losses slightly with temperature electrolyte from 91 % and 90 % at 305 K to 81 % and
78 % at 335 K for 3-MPOX and 4-MPOX, respectively. Thermodynamic and kinetic parameters for the adsorption
process indicated that these compounds adsorbed via physical adsorption. Additionally, the EIS results
demonstrated that the performance of these compounds enhances remarkably with immersion time, reaching its
extreme of 98 % and 95 % after 24 hours of immersion for 10− 3 M 3-MPOX and 10− 3 M 4-MPOX, respectively.
Therefore, for two effect temperature and immersion times, it is found that the inhibition efficiency depends on
the –CH3 position in the ring and follows the classmen: 3-MPOX ≥ 4-MPOX. Finally, the DFT calculations
indicated that 3-MPOX is more reactive than 4-MPOX confirming the obtained experimental performance. MD
simulation indicated that the 3-MPOX and 4-MPOX molecules are oriented parallel to the Cu/Zn atoms surface,
succeeding adsorption by a great portion of the C-O / C-N groups and C–
–C bonds of aromatic benzene. These
findings explained and confirmed the action mode and the obtained performance order.

1. Introduction
Copper and its alloys are employed widely in many industrial marine
applications because of their electrical, thermal, and mechanical prop­
erties [1,2]. However, brass is easily accessible to diverse degradation
forms, such as pitting and dezincification [3,4], which their forms

depend on the electrolyte nature, metal composition, temperature,
current velocity, immersion time, etc. In order to protect copper and its
alloy from corrosion in various aggressive electrolytes, numerous
organic products having heteroatoms (-N, -O, -S) were employed [5–10].
These compounds were usually reacted via their adsorption process,
which depends on many conditions [11]. In addition, the inhibition

* Corresponding author at: Laboratory of Advanced Materials and Process Engineering, Faculty of Science, Ibn Tofail University, Kenitra, Morocco.
** Corresponding author.
E-mail addresses: touir8@gmail.com (R. Touir), azarrouk@gmail.com (A. Zarrouk).
1
https://orcid.org/0000-0003-2796-2157
2
https://orcid.org/0009-0003-2175-7280
https://doi.org/10.1016/j.ijoes.2025.101034
Received 27 January 2025; Received in revised form 17 April 2025; Accepted 18 April 2025
Available online 30 April 2025
1452-3981/© 2025 The Author(s).
Published by Elsevier B.V. on behalf of ESG. This is an open access article under the CC BY license
(http://creativecommons.org/licenses/by/4.0/).

A. Rochdi et al.

International Journal of Electrochemical Science 20 (2025) 101034

action of these organic compounds is usually attributed to the formation
of donor-acceptor surface complexes between their free and/or π elec­
trons and the vacant d-orbital of a metal surface via adsorption.
Recently, it has been shown that the organic inhibitors adsorption is
mainly dependent on their physicochemical and electronic properties,
related to their functional groups, steric effects, electron density of
donor atoms, and the π-orbital character of donating electrons [12]. In
this context, a detailed review of the literature revealed that oxadiazole
derivatives have been recognized as excellent corrosion inhibitors for
steels and copper in various acid and neutral electrolytes [13–15]. In
addition, it is noticed that these oxadiazole derivatives have low toxicity
and a broad spectrum of biological activities, including antioxidant and
antimicrobial activities [16]. Moreover, data regarding the use of oxa­
diazole derivatives as a corrosion inhibitor for brass are not so plentiful.
Recently, the use of some oxadiazole derivatives, namely 2,5-bis-(4-ami­
nophenyl)-1,3,4-oxadiazole (BAPOD), 2,5-bis-(4-bromophenyl)-1,3,
4-oxadiazole (BBPOD), 2,5-diphenyl-1,3,4-oxadiazole (DPOD), and 2,
5-bis- (4-nitrophenyl)-1,3,4-oxadiazole (BNPOD) for the prevention of
brass corrosion in natural seawater, which indicated that they act as
good inhibitors [12]. Additionally, in our previous work [2], the anti­
corrosion effect of three oxadiazoles derivatives for brass Cu58Zn40Pb2
in SCWS solution was investigated and compared. It is obtained that
these derivatives react as mixed inhibitors-type, and their anticorrosion
performances depend on the –CH3 position in the cycle, where the
3-MPOX is the best.
In the continuation of this previous work, the temperature and im­
mersion time effects on the performance of two best oxadiazoles de­
rivatives (3-MPOX and 4-MPOX) on brass Cu58Zn40Pb2 corrosion in
SCWS solution were examined using PDP and EIS techniques. In addi­
tion, a theoretical study was used in order to explain their action.
Moreover, the originality of this work lies in the fact that the studied
inhibitors protect both low carbon steel and brass [2,17,18] used in the
Moroccan cooling water system. In such a case, the industrial use of
formulations containing two inhibitors can be proposed and studied.

working electrode was adjusted at Ω= 1000 rpm. In addition, the
examined inhibitors are two oxadiazole derivatives, namely 2,5-bis
(3-methylphenyl)-1,3,4-oxadiazole (3-MPOX) and 2,5-bis(4-methyl­
phenyl)-1,3,4-oxadiazole (4-MPOX). According to the literature, these
1,3,4-oxadiazoles derivatives have been synthesized with good yields by
reaction of aromatic acids with hydrazine dihydrochloride in a mixture
of orthophosphoric acid, phosphorus pentoxide, and, in general, with
phosphorus oxychloride addition to the reaction mixture [21]. Their
molecular structures were confirmed by analytical and spectral data
[21], and they are indicated in Fig. 1. The used concentration (10− 3 M)
for both products is their optimum for the corrosion inhibition of brass
Cu58Zn40Pb2 in SCWS solution, which is confirmed by SEM/EDX
analysis [2].
All PDP and EIS measurements were conducted after 30 min of im­
mersion of brass Cu58Zn40Pb2 in the corrosive electrolyte at the open
circuit potential using Potentiostat/Galvanostat/Voltalab PGZ 100 and
Voltalab.4.0 software. The used scan rate of the PDP experiments is
1 mV s− 1, the obtained curves were corrected for ohmic drop, and their
extracted parameter values were determined using the Butler-Volmer
equation [22]. The anticorrosion efficiency (ηPP) was calculated as:

ηPP =

i0corr − icorr
× 100
i0corr

(1)

where i0corr and icorr are the corrosion current density values in the
absence and presence 10− 3 M 3-MPOX or 10− 3 M 4-MPOX, respectively.
The EIS measurements were carried out at the frequency range of
100 KHz - 0.01 Hz by overlaid ac signal of 10 mV peak to peak. The
obtained EIS diagrams were fitted using a suggested electrical circuit
using Z-view software, and the anticorrosion performance was calcu­
lated from Rct values by:

ηEIS % =

Rct − R0ct
× 100
Rct

(2)

where, R0ct and Rct are the charge transfer resistance values in the
absence and presence 10− 3 M 3-MPOX or 10− 3 M 4-MPOX, respectively.

2. Experimental and theoretical procedures
2.1. Experimental studies

2.2. Details of modeling methodology

The used brass Cu58Zn40Pb2 has the following chemical composi­
tion (wt.): Cu 58 %; Zn 40 % and Pb: 2 %, where its exposed area is
1.32 cm2. The Pt and saturated calomel (SCE) were used as counter and
reference electrodes, respectively. Before every test, the brass
Cu58Zn40Pb2 surface was prepared as indicated previously [2]. In fact,
it was polished using sandpaper of 400, 800 and 1200 mesh grades, was
rinsed in distilled water, and then cleaned in acetone to eliminate the
mesh particles and grease product, and then blown dry with hot air.
The used SCWS solution has the following composition [2,17,18]:
MgCl2, 6 H2O (2.85 mM); CaCl2,2 H2O (3.64 mM); Ca(NO3)2,6 H2O
(0.566 mM); MgSO4,7 H2O (1.56 mM); NaHCO3 (3.77 mM), its con­
ductivity (at 299 K) is 1678 µS cm− 1, and its pH is about 6.9. According
to our previous works, this electrolyte has a corrosive and scaling
character [19,20]. The temperature range was varied from 305 K to
335 K, immersion time from 0.5 h to 24 h, and the sweep rotation

2.2.1. Ab initio quantum chemical approaches
Computational approaches were conducted to clarify the effects of
the studied particle’s molecular and electronic structure on its ability to
inhibit corrosion [22]. Quantum chemical (QC) calculations were used
to determine the global minimum energy geometry for 3-MPOX and
4-MPOX molecules using Materials Studio (MatS) software package
[23]. These computations implemented in the DMol3 module with PBE
functional, were undertaken to gain precise information on their elec­
tronic characteristics with the polarity (DNP+) basis set [24]. The
controls were performed using the COSMO model to simulate the
aqueous environment. Vibrational analysis was used to find the
energy-diminishing point on the potential energy area in order to
establish the least energy configuration. The optimized ground state of
3-MPOX and 4-MPOX molecules at neutral form was then used for the
calculations of FMOs and electronic properties using the following

Fig. 1. Molecular structures of the investigated oxadiazole derivatives.
2

A. Rochdi et al.

International Journal of Electrochemical Science 20 (2025) 101034

equations [25,26]:
I = − EHOMO

(3)

A = − ELUMO

(4)

ΔE = ELUMO − EHOMO

(5)

χ=

(I + A)
2

(6)

η=

(I − A)
2

(7)

S=

1

over a temperature range of 305 K - 335 K and the found curves are
indicated in Fig. 2a-c. In fact, the anode branch describes the process of
metallic copper and zinc losing electrons in the corrosive electrolyte,
while the cathode branch describes the oxidant (such as dissolved oxy­
gen and/or oxide products) in the medium, which can be more detailed
below. As the temperature medium increases, a distinct increase was
remarked in both the cathodic and anodic branches. Moreover, it is
observed that the cathodic branches for brass Cu58Zn40Pb2 in SCWS
solution without inhibitors (Fig. 2a), present two separate regions. In
fact, the first linear region is between Ecorr and − 600 mV/SCE, which are
attributed to the dissolved O2 reduction reaction:
O2 + 2H2 O + 4e− →4HO−

For the second region between − 600 mV/SCE and − 1000 mV/SCE, a
pseudo-plate of current resembling to limit O2 diffusion was observed.
The similar results have been reported by Mountassir and Srhiri [33]
who pointed out that the oxygen reaction reduction was a mixed-type
process, including diffusion and activation processes. A similar situa­
tion was observed at 315 K and 335 K temperatures. This behavior could
be explained in the following manner: the oxygen diffusion reduced in
high temperatures due to the diminution of oxygen solubility in water.
Therewith, the concentration of O2 molecules, which reached the brass
area, was limited and the currents did not increase even at more nega­
tive potentials than –600 mV/SCE.
It was previously evidently accepted the following explanation of the
anodic dissolution mechanism of brass in neutral chloride media [34]:
At the start of the corrosion stage, the ZnO layer was established on the
brass surface via the reaction:

(8)

η

ω+ =

(I.P + 3E.A)2
(16 × (I.P − E.A))

(9)

ω− =

(3I.P + E.A)2
(16 × (I.P − E.A))

(10)

η

(11)

ΔN Cu =

χ Cu − χ inh
2(ηCu + ηinh )

(12)

ΔN Zn =

χ Zn − χ inh
2(ηZn + ηinh )

(13)

ΔЕback−

donation

= −

4

(14)

Where ΔE, A, I, χ, η, S, ω+, ω-, ΔEback-donation, ΔNCu, ΔNZn and Δψ are the
energy gap, affinity, ionization potential, electronegativity, global
hardness global, softness electron-accepting power, electro-donating
power, back donation energy, transferred electrons fraction and
metal/inhibitor interaction energy, respectively. In addition, the work
functions of the metal surface are ΦCu = 4.48 eV mol− 1 for copper and
ΦZn = 4.45 eV mol− 1 for zinc, which are associated with higher stabili­
zation energy [27]. The absolute hardness (ηCu /ηZn ) values of copper
and zinc are also considered, with values of 0 eV mol− 1 for both metals
[28].

OrZn2+ + H2 O→ZnO + 2H+

(15)

Zn + H2 O ↔ ZnO + 2H+ + 2e−

(16)

Also at this time copper forms Cu2O according to the following re­
action [35,36]:
Or2Cu+ + H2 O→Cu2 O + 2H+

(17)

2Cu + H2 O ↔ Cu2 O + 2H+ + 2e−

(18)

After this, when the substrate area became covered by these oxides ZnO and Cu2O, they
cannot prevent further anodic polarization of the brass. The chloride
ions simplify the dissolution of brass at more anodic potentials by for­
mation of CuCl and CuCl2 species as specified in Eqs. (19)–(21). It is
reported that at this step the anodic current is related to both charge and
mass transfer processes [35,37]:

2.2.2. MD Simulation details
To have a better understanding of the relations between the 3-MPOX
or 4-MPOX molecules at their neutral state and the Cu-Zn substrate, MD
simulation was conducted by MatS software. For this, Cu-Zn (111)
supercell of size (7 ×7) and a vacuum slab with (6.0 nm) width in a
simulation case (3.8 nm ×3.8 nm × 7.0 nm) with intervallic border
circumstances to feign the current real part of the Cu-Zn area, without
any random border influences, were used [29]. Moreover, to replicate
the aqueous phase, the MD simulation was made up of 200 H2O, 3Na+,
3Cl- [30]. They were achieved at 305 K in the NVT canonical ensemble,
employing an Anderson thermostat and the COMPASSIII force field
[31]. For the "Electrostatic" and "van der Waals" non-bonding connec­
tions, the "Ewald" and "atom-based" summation approaches were
employed, respectively [32]. The total simulation time was 400 ps with
a time period of 1 fs.

Cu+ +Cl− →CuCl

(19)

This formed CuCl may also go through a disproportionation reaction
resulting soluble species as follows [35]:
2CuCl→Cu + CuCl2

(20)

CuCl + Cl− →CuCl−2

(21)

From the figure, it can be appreciated that the cathodic branch
portion of the polarizations curve became separated to the cathodic
branch portion of the free solution with temperature increases, whereas
there is an obvious desorption of the 3-MPOX or 4-MPOX molecule in the
anodic portion of the polarizations curve, which suggested that the
adsorption/desorption changed the cathodic mechanism of action. In
literature, this observation is attributed to copper (I) complex formation
with inhibitor molecules [38,39]. However, the inhibitor could not
prevent the dissolution of metal after certain potentials at any of the
studied temperatures. At this moment the desorption rate of the 3-MPOX
or 4-MPOX particles was greater than the adsorption rate, which led to a
rise in icorr value. The brass dissolution occurred at open points of its
area because an insufficient number of molecules could not cover these

3. Results and discussion
3.1. Effect of temperature electrolyte
To determine the influence of temperature medium on the anticor­
rosion performance of the investigated oxadiazole derivatives and
clarify their adsorption nature, the PDP measurements for brass
Cu58Zn40Pb2 corrosion in SCWS solution in the absence and presence
10− 3 M 3-MPOX or 4-MPOX (optimum concentration) were carried out
3

International Journal of Electrochemical Science 20 (2025) 101034

A. Rochdi et al.

Fig. 2. PDP curves for brass Cu58Zn40Pb2 corrosion in SCWS solution at various temperatures (a) without inhibitor, (b) 10−
MPOX (Ω=1000 rpm).

active sites at high temperature. The Eq. (22) clarifies what happened at
higher anodic overvoltage. The icorr value increases because under high
potentials Cu(II) species are formed from Cu(I). Even at higher poten­
tials, the current density is controlled by diffusion limitations [35].
CuCl−2 ↔ Cu2+ + 2Cl− + e−

In addition, it is noticed that the corrosion potential shifted to a more
cathodic region, and the corrosion current density moved to the positive
direction with the increase of temperature solution.
However, the extracted parameters for these curves are summarized
in Table 1. It is revealed that the rise of the temperature medium causes
a rise in the icorr values with a slight change in the Ecorr values in both
Table 1
Electrochemical parameter for brass Cu58Zn40Pb2 in SCWS solution at different
temperatures in the absence and presence of 10− 3 M 3-MPOX or 4-MPOX.
Temperature
(K)

Ecorr (mV/
SCE)

Uninhibited
solution

305
315
325
335
305
315
325
335
305
315
325
335

−
−
−
−
−
−
−
−
−
−
−
−

10−

3

M 3-MPOX

10−

3

M 4-MPOX

148
153
143
167
190
160
163
230
170
128
84
36

icorr (µA
cm− 2)

ηPP

1.70
2.45
3.26
5.98
0.15
0.25
0.43
1.15
0.17
0.32
0.53
1.31

91
90
87
81
90
87
84
78

M 3-MPOX, and (c) 10−

3

M 4-

cases, without and with 3-MPOX or 4-MPOX addition, like as indicated
above. These findings indicated that these products react as a mixedtype inhibitor at various temperatures. Moreover, it is remarked that
the inhibition efficiency of 3-MPOX and 4-MPOX compounds decreases
slightly with temperature medium. This finding may be due to the in­
crease in the desorption of these particles initially adhered on the brass
Cu58Zn40Pb2 area [33]. In addition, other researchers have elucidated
it as the effect of the physical connections of Van der Waals-type be­
tween the metallic area and the inhibitor particles [40]. These in­
teractions are very sensitive to the thermic agitation and are very facile
to break with its increase. Furthermore, the temperature moves the
adsorption/desorption equilibrium in favor of the desorption process,
diminishing therefore the anticorrosion efficiency of oxadiazole de­
rivatives [41]. It is also remarked that the 3-MPOX compound presents a
better inhibition efficiency in the studied temperature range than
4-MPOX.
Additionally, the activation energy (Ea), enthalpy (ΔHa) and entropy
(ΔSa) are calculated by the extrapolation of Arrhenius and its transition
plots [42]. Fig. 3a-b presents the obtained plots for brass Cu58Zn40Pb2
in SCWS electrolyte without and with 10− 3 M 3-MPOX or 4-MPOX,
where their activation parameters were extracted. It is clear that the
inhibitors addition increases the Ea value from 34.44 kJ mol− 1 for the
blank solution to 56.57 kJ mol− 1 and 55.53 kJ mol− 1 for 3-MPOX and
4-MPOX, respectively. This rise indicated that these oxadiazole de­
rivatives act via a physical adsorption (electrostatic) process [43].
Moreover, it is obtained that the enthalpy values are respectively
32.36 kJ mol− 1, 54.99 kJ mol− 1 and 53.08 kJ mol− 1 for the uninhibited
electrolyte, the presence of 10− 3 M 3-MPOX, and 10− 3 M 4-MPOX,
indicating that the nature of the brass Cu58Zn40Pb2 corrosion

(22)

Inhibitors

3

(%)

4

A. Rochdi et al.

International Journal of Electrochemical Science 20 (2025) 101034

Fig. 3. (a) Arrhenius and (b) its alternative plots for brass Cu58Zn40Pb2 in SCWS solution without and with 10−

procedure is endothermic [44–47]. On the other hand, this increase in Ea
and ΔHa values with inhibitor addition can be explained by the
augmentation of the energy barrier of the substrate corrosion, where its
degradation became further difficult on its surface sites [48]. Finally, it
is noticed that the activation entropy, ΔSa, for the blank solution
(-88.45 J mol− 1 K− 1) rises negatively with the addition of 3-MPOX
(-234.45 J mol− 1 K− 1) or 4-MPOX (-216.53 J mol− 1 K− 1) particles.
This rise can be elucidated by the establishment of a defensive and stable
film on the substrate area [49].

3

M 3-MPOX and 10−

3

M 4-MPOX.

quantitative analysis and discourse on the EIS data, the analogous circuit
depicted in Fig. 6 was used to fit solution resistance (Rs), the charge
transfer resistance (Rct), the film resistance (Rf), the oxide layer resis­
tance (Rox), the diffuse layer resistance (Rd), which linked to the trans­
port resistance of ions since substrate surface to electrolyte or vice versa
[51]. In this case, the constant phase elements CPEf and CPEdl are
employed to substitute the film and the double layer capacitances,
respectively [52].
From the obtained results, it is observed that the Rf and Rct values rise
with immersion time to touch their extreme of 95 % and 98 % at
24 hours for 4-MPOX and 3-MPOX, respectively. This finding demon­
strates their high-efficiency defensive film formed onto the brass
Cu58Zn40Pb2 surface. Therefore, it is concluded that these products
react as effective anticorrosion for the brass Cu58Zn40Pb2 in Moroccan
industrial cooling water.
Furthermore, the Cf and Cdl values (Eqs. 23 and 24) as designated in
the literature [53,54], show a diminishing tendency with immersion
time.

3.2. Immersion time influence
The immersion time is a significant constraint for the cooling water
system function. For this, to evaluate the effect of this significant
parameter on the inhibitive behavior of two oxadiazole derivatives, the
EIS technic was conducted for the brass Cu58Zn40Pb2 substrate in
SCWS electrolyte with optimum concentration addition for each com­
pound at different immersion times from 0.5 h to 24 h at 305 K. The
obtained plots and their principal extracted parameters are shown in
Fig. 4 and Table 2, respectively. It is observed that all the founded di­
agrams are not perfect droops, attributing to frequency dispersal, sur­
face heterogeneity, impurities, dislocations, and other phenomena [27,
50]. In the Bode diagrams (Fig. 5), it is evident from the phase angle that
there are two obvious peaks, which proves that 3-MPOX and 4-MPOX
shear two-time constants for adherence on the brass Cu58Zn40Pb2
area. These plots at various immersion times showed that their imped­
ance mode and the phase angle increase with time. As a result, a rise in
immersion time is quite likely to increase the film stability, adherence
inhibitor molecules on the metallic surface, and more the substitution of
inhibitor molecules for water molecules on the electrode. To conduct a

Cdl =

ε0 × ε

Cad =

F2 × S
4RT

d

×S

(23)
(24)

where S, d, F, ε0 and ε are the surface area of the substrate, the electric
double-layer thickness, Faraday’s constant, air the permittivity, and the
local dielectric constant, respectively.
Consequently, the reduction in Cf can be elucidated by the adherence
of inhibitor particles, diminishing the exposed sites number of the brass
Cu58Zn40Pb2 area and retarding its corrosion. In the same context, the

Fig. 4. Nyquist plots for brass Cu58Zn40Pb2 in SCWS electrolyte at various immersion times in the presence of (a) 10−
5

3

M 3-MPOX, and (b) 10−

3

M 4-MPOX.

A. Rochdi et al.

International Journal of Electrochemical Science 20 (2025) 101034

Table 2
EIS data for brass Cu58Zn40Pb2 in SCWS solution at various immersion times with 10−
Inhibitors
10

− 3

M of 3-MPOX

10− 3 M of
4-MPOX

Time
h

Rs
Ω cm2

Rf + Rox
k Ω cm2

Cf
µF cm−

0.5
2
4
6
24
0.5
2
4
6
24

249
242
235
226
223
288
280
275
270
265

60
72
74
79
83
52
54
56
58
64

63
62
52
45
38
67
63
62
52
45

Fig. 5. Bode plots for brass in SCWS solution containing 10−

3

2

3

M 3-MPOX or 4-MPOX addition.
nf

Rct+ Rd
k Ω cm2

Cdl
µF cm−

0.63
0.64
0.65
0.71
0.72
0.64
0.65
0.65
0.68
0.73

115
265
275
310
325
100
162
165
163
185

100
85
75
63
36
111
95
89
88
65

M of 3-MPOX or 10−

3

2

ndl

ηEIS

0.59
0.62
0.63
0.63
0.65
0.62
0.63
0.64
0.65
0.65

92
95
96
97
98
87
92
93
93
95

%

M of 3-MPOX at different immersion time.

3.3. Ab initio calculations
3.3.1. Molecular geometry of 3-MPOX and 4-MPOX
In the first step, to identify and optimize the most stable conforma­
tions for 3-MPOX and 4-MPOX molecules, a conformational study was
used. Moreover, their optimized structures at the DMol3/PBE level of
theory have been achieved. It is found that the total energy (Etot) values
are respectively − 802.224247 u.a and − 802.223042 u.a for 3-MPOX
and 4-MPOX, indicating that the DMol3/PBE method provides the
lowest energy. Thus, the optimized molecular structures 3-MPOX and 4MPOX are shown in Fig. 7.

Fig. 6. Suggested electrical circuit model.

adsorbed H2O particles on the substrate area can be substituted pro­
gressively by 3-MPOX or 4-MPOX particles, causing a denser electric
double layer, an inferior local dielectric constant, and a minor uncov­
ered substrate surface as revealed above. All these parameters results
diminish the Cdl value [54,55].

3.3.2. FMOs analyses and global reactivity descriptors
To determine a relevant relationship between molecular structure
and anticorrosion performance, quantum chemical simulations are
widely used. According to Fukui’s theory, electron transition happens
when the interaction species’ uppermost HOMO interacts with its
6

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International Journal of Electrochemical Science 20 (2025) 101034

Fig. 7. Optimized molecular structure of 3-MPOX and 4-MPOX with atom numbering scheme by DMol3/PBE level of theory.

LUMO. In addition, frontier molecular orbitals (FMO) are significant in
reactivity studies because they anticipate and analyze the reactive
adsorption sites of inhibitors. Fig. 8 shows the electron density of the

FMOs of 3-MPOX and 4-MPOX particles. It is noticed for all structures
that the distribution of the HOMOs primarily spans the benzene cycle
and the -N atoms of the triazole cycle. The electron density circulation

Fig. 8. Frontier molecular orbitals of 3-MPOX and 4-MPOX at DMol3/ PBE basis sets.
7

A. Rochdi et al.

8

0.161
0.125
0.135
0.171
− 0.390
− 0.379
7.331
7.492
3.371
3.435
0.658
0.640
1.519
1.562
3.96
4.057
2.441
2.495
5.479
5.619
3.038
3.124
− 2.441
− 2.495
− 5.479
− 5.619
3-MPOX
4-MPOX

I
(eV)
ΔE (eV)
ELUMO (eV)
EHOMO (eV)

Table 3
Electronic properties of 3-MPOX and 4-MPOX at DMol3/ PBE basis sets.

A (eV)

χ (eV)

η (eV)

S
(eV− 1)

ω+ (eV)

ω- (eV)

ΔEback-donation (eV)

ΔNCu (eV)

ΔNZn (eV)

Δψ (eV)

beside these definite regions is accredited to the electron pairs delocal­
ization on the –N atom, as well as the π-electrons of the benzene cycles.
Consequently, the similar observation is right for the LUMO orbitals
electron-density distribution, where two hybrid molecular structures are
principally more local over the two structures. Due to the anticorrosion
particles ability to give and receive electrons, the proof of give-receive
interactions delivers a robust sign of their inference in the adherence
procedure. To study the energetic behavior, the theoretical reactivity
characteristics of the investigated 3-MPOX and 4-MPOX particles in the
aqueous phase were computed and are presented in Table 3. The HOMOLUMO energy gap (ΔE) is an important parameter that defines the
chemical reactivity and kinetic stability of a compound. As previously
reported a particle with a high ΔE value is highly stable; while with a
small ΔE value is high reactivity, and consequently, has a high ability to
adhere on the metallic area [56]. It is remarked that the classmen of ΔE
is: 4-MPOX (3.124 eV) > 3-MPOX (3.038 eV), indicating that 3-MPOX is
more reactive with high inhibitory efficiency than 4-MPOX. In addition,
it is found that the EHOMO and ELUMO values are − 5.479 eV, − 5.619 eV
and − 2.441 eV, − 2.495 eV for 3-MPOX and 4MPOX, respectively. These
findings showed that 3-MPOX and 4MPOX have a strong
electron-donating-accepting capability to the brass area, which takes
priority over an electron-back giving from the metallic area to the
3-MPOX and 4-MPOX particles. In fact, according to several studies,
increasing the EHOMO value and reducing the ELUMO value improves the
communication of an anticorrosion particle with a brass area [57].
Electronegativity (χ) is an important parameter that gives the
attraction of electrons to organic particles. It serves as a principal sign
for assessing the electrons transferred fraction from the inhibitor
molecule to the metal surface [58]. It is known that an effective anti­
corrosion particle typically has the lowest χ value [59]. It is found that
the χ value has the following trend: 4-MPOX (4.057 eV) > 3-MPOX
(3.96 eV), indicating that 4-MPOX and 3-MPOX are effective inhibitors,
with preference for 3-MPOX. A chemical with a low ΔE takes great
polarizability and small kinetic constancy and is referred to as an easy
particle, whereas a hard particle with a big ΔE is referred to as a hard
molecule [60]. In general, rigid molecules are less reactive than soft
molecules. As indicated in Table 6, the global chemical hardness (η) and
softness (S) values of the 3-MPOX and 4-MPOX were 1.519 eV, 1.562 eV
and 0.658 eV− 1, 0.640 eV− 1, respectively. This implies that the 3-MPOX
and 4MPOX are soft, reactive molecules; they are more likely to absorb
inflexibly on the brass area, and thus apply the best protective effect.
Several researchers recently examined a given system’s aptitude to
receive-give electrons using electron-receiving power (ω+) and electrongiving power (ω-) [61]. It is vital to notice that a great value ω+ implies
that the system has a high electron-accepting ability, while a lower ωvalue suggests an effective electron donor mechanism. The 3-MPOX and
4-MPOX exhibited the greatest and lowest values of ω+ = 3.371 eV,
3.435 eV, and ω- = 7.331 eV, 7.492 eV. This finding suggested that the
3-MPOX and 4-MPOX molecules can receive and give electrons from and
to the brass Cu58Zn40Pb2 area. On the other hand, the back donation
(ΔEback-donation) was also determined in the present investigation. This
signal denotes the electronic back donation method that can take place
between the inhibitor particle and the metallic surface atoms. The
negative value of ΔEback-donation demonstrated that the inhibitory
molecule may receive electrons from the brass area to establish
retro-donor bonds, increasing anticorrosion performance [62]. It is
found that the 3-MPOX and 4-MPOX molecules have respectively, a
ΔEback-donation of − 0.390 eV and − 0.379 eV, indicating that they can be
effective corrosion inhibitors.
However, to evaluate the organic anticorrosion’s ability to inter­
change electrons, the electrons transferred proportion (ΔNCu or ΔNZn)
was employed [63]. It is noticed that the obtained ΔNCu or ΔNZn values
are positive; indicating that electron donation at the brass surface im­
proves the inhibition efficiency. In particular, inhibition efficiency cor­
responds with enhanced electron-donating capacity on the metal surface
when ΔNCu/ΔNZn > 0 or ΔNCu/ΔNZn < 3.6, suggesting better

0.028
0.044

International Journal of Electrochemical Science 20 (2025) 101034

A. Rochdi et al.

International Journal of Electrochemical Science 20 (2025) 101034

performance [64]. The values of ΔNCu/ΔNZn for 3-MPOX and 4-MPOX
molecules are positive and less than 3.6, as indicated in Table 3. They
are 0.135 eV and 0.171 eV for ΔNCu and 0.161 eV and 0.125 eV for
ΔNZn, respectively. This indicates that they have a strong affinity for
providing electrons to the brass Cu58Zn40Pb2 area. These findings are
consistent with the results indicated in the Lukovit study [65]. In
addition, the analyses of FMOs and global reactivity descriptors further
revealed that 3-MPOX and 4-MPOX particles exhibit the highest inhi­
bition efficiency, confirming the experimental results.

Table 4
Greatest relevant local condensed Fukui indices for 3-MPOX and 4-MPOX at
DMol3/ PBE.
3-MPOX molecule
Atoms
C ( 1)
C ( 2)
O ( 3)
C ( 4)
C ( 5)
C ( 6)
C ( 7)
C ( 9)
C (10)
C (13)
C (14)
C (15)
C (16)
C (18)
C (19)
N (22)
N (23)
C (26)
C (30)

3.3.3. Local reactivity parameters: Fukui functions
To gain deeper insights into the interactions between inhibitor
molecules and the brass Cu58Zn40Pb2 surface, a detailed evaluation of
the selective active sites on the 3-MPOX and 4-MPOX molecules was
conducted using Fukui functions [66]. These functions are crucial for
pinpointing the molecule regions that are highly reactive towards
electrophiles and nucleophiles [67]. In fact, by analyzing the molecule’s
response to changes in electron density, Fukui functions provide a
comprehensive understanding of its electronic properties. For electro­
philic attacks, the Fukui index highlights molecular sites that are more
likely to accept electrons [68]. These regions typically correspond to
areas where the molecule can interact with electron-rich species on the
metal surface. Conversely, nucleophilic attacks identify sites that tend to
donate electrons, corresponding to regions where the molecule can
engage with electron-deficient zones on the metallic surface. Fig. 9 il­
lustrates the most significant isosurfaces for Fukui functions, showcasing
the nucleophilic and electrophilic reactivities of 3-MPOX and 4-MPOX
particles. The key findings from the local condensed Fukui indices are
summarized in Table 4. It is known that the atom or region of the
compound with the highest (f−A ) value is associated with susceptibility to
electrophilic attacks, which correlates with the HOMO energy.
Conversely, the atom or region with the highest (f+
A ) value is linked to
nucleophilic attacks, corresponding to the LUMO energy. In the case of
an electrophilic attack, an atom with the largest absolute (f−A ) value is
more likely to donate electrons to the atom’s surface, making it highly
reactive. For nucleophilic attacks, the reverse applies, where regions
with the highest absolute f−A values are more reactive. According to the
literature, if ΔfA < 0 a site in the molecule is identified as electrophilic,
while it is nucleophilic if ΔfA > 0. For 3-MPOX, the highest f−A values are
observed at C(1), C(2), C(10), C(19), N(22) and N(23), signifying that
they are the greatest favorable sites for electrophilic attacks. Conversely,

f-A

f+
A

0.050
0.049
0.026
0.029
0.036
0.030
0.022
0.016
0.054
0.029
0.036
0.030
0.022
0.016
0.053
0.084
0.083
− 0.008
− 0.008

0.072
0.070
0.052
0.014
0.034
0.036
0.017
0.014
0.047
0.014
0.034
0.036
0.017
0.014
0.047
0.070
0.069
− 0.009
− 0.008

4-MPOX molecule
ΔfA

−
−
−
−
−
−
−
−
−
−
−
−
−

0.022
0.021
0.026
0.015
0.002
0.006
0.005
0.002
0.007
0.015
0.002
0.006
0.005
0.002
0.006
0.014
0.014
0.001
0

f-A

f+
A

0.046
0.045
0.025
0.030
0.030
0.030
0.026
0.030
0.023
0.041
0.031
0.031
0.031
0.027
0.024
0.041
0.079
0.078
− 0.004

0.071
0.070
0.051
0.013
0.035
0.033
0.018
0.019
0.038
0.013
0.036
0.033
0.018
0.020
0.038
0.069
0.068
− 0.006
− 0.006

ΔfA

−

−
−
−

−
−

−
−
−

0.025
0.025
0.026
0.017
0.005
0.003
0.008
0.011
0.015
0.028
0.005
0.002
0.013
0.007
0.014
0.028
0.011
0.084
0.002

C(1), C(2), N(22), N(23) and C(26) exhibit the largest f+
A values, making
them the preferred sites for nucleophilic attacks (Fig. 9, Table 4). For
ΔfA, the most negative values are found at C(4), C(13), N(22), and N
(23), which are highly reactive towards electrophilic species. In the case
of 4-MPOX, the most reactive sites based on f−A values are C(1), C(2), C
(13), C(26), N(22)and N(23). According to the dual descriptor analysis,
the most positive ΔfA values for 4-MPOX are observed at C(4), C(13), N
(22) and N(23), signifying that these regions are the principal favorable
centers for electrophilic attacks.
3.4. MD modeling
3.4.1. Interaction approaches
The examination of organic compounds’ molecular electronic
structure by QC calculations is deemed inadequate to determine their
corrosion-inhibitory effectiveness. It is consequently essential to carry
out a more precise study on the direct linking between the investigated
inhibitors and the Cu/Zn surface to fit the real condition and base info on

Fig. 9. Three-dimensional-isosurfaces for 3-MPOX and 4-MPOX (isosurface density =0.003 a.u.).
9

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International Journal of Electrochemical Science 20 (2025) 101034

the most suitable configuration for their adherence on the metal surface.
In recent years, MD simulation has appeared as a cutting-edge approach
for investigating metal/inhibitor interconnections [69,70]. Thus, the
connections characteristics of the investigated compounds on the Cu/Zn
surface in the aqueous phase are an important goal during this part of
our studies. To recreate the corrosive medium, the current study used
MDS to analyze the adsorption of 3-MPOX, 4-MPOX/H2O/Na+/Cl- onto
the Cu-Zn(111) surface. Fig. 10a-b shows the two simulations proposed,
i.e., 3-MPOX/200 H2O/3 Na+/3 Cl-/Cu-Zn(111) (Figs. 10a) and
4-MPOX/200H2O/3 Na+/3 Cl-/Cu-Zn(111) (Fig. 10b) at a fixed tem­
perature of 305 K and 1 bar of pressure. It can be seen from the two
proposed simulations that 3-MPOX and 4-MPOX molecules are oriented
parallel to Cu/Zn-atoms, succeeding adsorption by a great portion of the
C-O /C-N groups and C–
–C bonds of aromatic benzene [71]. These
portions assist as sensitive sites of their adsorption with the Cu-Zn(111)
surface. Furthermore, it is noticed that these compounds appear to
replace the adsorbed H2O molecules, and corrosive spices, providing a
more stable site on the Cu/Zn surface [72]. This action allows for the
strengthening of contact between Cu/Zn atoms and inhibitor molecule
atoms, resulting a better protection. Therefore, it is concluded that this
theoretical study of the adsorption systems indicates a strong inhibitory
effect of 3-MPOX and 4-MPOX molecules and it is a good agreement with
the experimental findings.
On the other hand, the adsorption energy is a crucial metric that
reflects the primary interconnection between inhibitor molecules and
the metallic area. This energy quantifies how strongly the inhibitor
molecule adheres to the metallic area, which directly impacts its effec­
tiveness in preventing corrosion. A great negative value of the interac­
tion energy (Einteraction) designates robust and great favorable
interconnections between the inhibitor particle and the metallic area. In
fact, this negative value suggested that the anticorrosion particle is
energetically further stable when adsorbed onto the surface, which often
correlates with a more robust protective effect. Conversely, a great
positive value of the binding energy (Ebinding) signifies a significant
binding affinity of the anticorrosive particle for the metallic area. This
value reflects the extent to which the inhibitor is energetically favored to
remain attached to the surface, thus improving its capacity to react as an

effective anticorrosive product [73]. Table 5 presents the obtained Ein­
teraction and Ebinding values for 3-MPOX and 4-MPOX molecules. The
tabulated data revealed that the Einteraction values are
− 954.5670 kcal/mol and − 940.8307 kcal/mol for 3-MPOX and
4-MPOX, respectively. These results highlight their strong adhesion onto
Cu-Zn(111) surface, with a preference for the 3-MPOX confirming
experimental data.
To gain deeper insights into the anticorrosion performance of the
studied 3-MPOX and 4-MPOX compounds, a comparative study of their
adsorption energies with those of other inhibitors used for copper in a
comparable corrosive environment, reported in previous studies
through molecular dynamics simulations, was carried out. In fact, Lasri
et al. [74] reported that the BTA and STR compounds at their neutral
forms act as effective inhibitors of copper corrosion. Their MD simula­
tion demonstrated that they adopt a flat orientation upon adsorption,
with adsorption energy values of − 1220.592 kcal/mol for BTA and
− 1055.867 kcal/mol for STR. Similarly, Qiang et al.[75] found that the
two IA and AIA compounds at neutral forms exhibit strong inhibition
properties against copper corrosion, where their MD’s simulations
indicated they adsorb in a flat orientation with their adsorption energy
values being − 250.86 kJ/mol and − 307.86 kJ/mol for IA and AIA.
Furthermore, Dahmani et al. [76] investigated the anticorrosion effects
of extracted cinnamon essential oil for copper in an acidified 3.0 wt%
NaCl medium. The MD simulations of the major compounds P46, P8,
and P5 at their neutral forms showed that they adsorb in a flat orien­
tation, with their adsorption energy values of − 58.070 kJ/mol,
− 42.938 kJ/mol, and − 61.071 kJ/mol for P46, P8, and P5, respectively.
Our findings align well with the results reported by these authors, as
Table 5
Descriptors data for 3-MPOX and 4-MPOX molecules adsorption over Cu-Zn
(111) surface (all values in kcal/mol).
Systems
3-MPOX /200H2O/ 3Na+/ 3Cl-/ Cu-Zn (111)
4-MPOX /200H2O/ 3Na+/ 3Cl-/ Cu-Zn (111)

Einteraction

Ebinding

− 954.5670
− 940.8307

954.5670
940.8307

Fig. 10. Top and cross viewpoints of reduced adsorption configuration of (a) 3-MPOX and (b) 4-MPOX on the Cu-Zn(111) surface at 305 K.
10

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International Journal of Electrochemical Science 20 (2025) 101034

3-MPOX and 4-MPOX compounds exhibit a similar adsorption orienta­
tion on the brass Cu58Zn40Pb2 surface. Moreover, the binding energy
Ebinding values of BTA and STR are positive and relatively close to those
of our 3-MPOX and 4-MPOX inhibitors. Additionally, when comparing
the interaction energy (Einteraction) with the above compounds IA, AIA,
P46, P8, and P5, the 3-MPOX and 4-MPOX inhibitors demonstrate
favorable adsorption energy values, further confirming their strong
inhibitory potential. These comparisons validate that all the studied
3-MPOX and 4-MPOX compounds can be considered effective corrosion
inhibitors.

molecules on brass follows a two-step process: an initial physisorption
step, followed by chemisorption [80,81]. The physisorption step pro­
vides an initial interaction with the surface, while the subsequent
chemisorption strengthens the attachment, thereby enhancing the
overall efficiency of 3-MPOX and 4-MPOX as corrosion inhibitors.
Fig. 12 illustrates this dual adsorption method creates a very protective
barrier. Over time, this protective covering significantly increases the
metal’s resistance to corrosion by successfully shielding it from corro­
sive chemicals.
4. Conclusion

3.4.2. Density field distribution
The density field distribution indicated that 3-MPOX and 4-MPOX
molecules align in a totally plane orientation parallel to the Cu-Zn
(111) area. This arrangement facilitates maximum surface coverage in
the Cu-Zn-3-MPOX and Cu-Zn-4-MPOX systems, allowing their adsorp­
tion centers to interact strongly with the Cu-Zn (111) surface. The aro­
matic cycles, as well as the -O and -N atoms in the molecular structures,
play a crucial role in these interactions, creating significant electronic
overlap with the Cu58Zn40Pb2 surface [70]. These interactions are
particularly crucial to enhance the inhibition efficiency, as demon­
strated by the density field distribution (Fig. 11a-b). This strong
adsorption leads to the establishment of a stable and thin protective film
on the Cu-Zn area, effectively shielding it from the corrosive medium
and ensuring superior corrosion inhibition performance [77].

Inhibitive performance of two oxadiazole derivatives on the brass
Cu58Zn40Pb2 corrosion in SCWS electrolyte was evaluated at various
temperatures and immersion times using PDP and EIS technics. The
main important results are as follows:
- PDP studies have shown that the 3-MPOX and 4-MPOX products
react as a mixed-type inhibitor for all various temperature
electrolytes.
- PDP results indicated that the protection efficiencies of 3-MPOX and
4-MPOX diminish marginally with temperature from 91 % and 90 %
at 305 K to 81 % and 78 % at 335 K for 3-MPOX and 4-MPOX,
respectively.
- Thermodynamic and kinetic parameters for the adsorption process
indicated that these compounds adsorbed via physical adsorption.
- EIS results demonstrated that the performance of oxadiazole deriv­
ative compounds enhances remarkably with immersion time,
reaching its extreme of 98 % and 95 % after 24 hours of immersion
for 10− 3 M 3-MPOX and 10− 3 M 4-MPOX, respectively.
- The inhibition efficiency depends on the –CH3 position in the ring,
and follows the classmen: 3-MPOX ≥ 4-MPOX.
- DFT calculations designated that 3-MPOX is more reactive than 4MPOX, confirming the experimental results.
- MD simulation demonstrated that the 3-MPOX and 4-MPOX mole­
cules are oriented parallel to the Cu/Zn atoms surface, ensuring
adsorption by a great portion of the C-O /C-N groups and C–
–C bonds
of aromatic benzene.
- DFT calculations and MD simulation explained and confirmed the
experimentally obtained classmen.

3.4.3. Adsorption mechanism inhibition
The integration of experimental data with computational modeling is
essential to understand the complex inhibition and the 3-MPOX and 4MPOX molecules adsorption mechanisms as corrosion inhibitors on
the Cu58Zn40Pb2 surfaces. Through DFT calculations and MD simula­
tion, it gained significant insights into the interaction mechanisms be­
tween the investigated molecules and metallic surface, shedding light on
their corrosion protection properties. Theoretical analysis revealed that
3-MPOX and 4-MPOX particles predominantly adsorb onto the
Cu58Zn40Pb2 area via coordinate bonding between the Cu/Zn atoms
and the functional groups, such as the C-O/C-N groups and the C–
–C
bonds in the aromatic ring of the investigated molecules. These func­
tional groups are key in promoting strong adsorption via coordination
bonds [78]. In addition, the lone pair electrons on heteroatoms (-N- and
–O-) and the π-electrons within the conjugated structures of 3-MPOX and
4-MPOX interact with the sp³ or d²sp³ hybrid orbitals of the brass atoms,
resulting in both chemisorption and physisorption interactions [79].
This suggested that the adsorption mechanism of 3-MPOX and 4-MPOX

CRediT authorship contribution statement
Zarrouk Abdelkader: Writing – review & editing, Writing – original

Fig. 11. Density field distribution for (a) 3-MPOX and (b) 4-MPOX over the Cu-Zn(111) surface (Inset: on-top view).
11

A. Rochdi et al.

International Journal of Electrochemical Science 20 (2025) 101034

Fig. 12. Schematic mechanism for corrosion inhibition of the brass Cu58Zn40Pb2 surface by 3-MPOX and 4-MPOX molecules at their neutral forms.

draft, Software, Resources. Rochdi A.: Writing – original draft, Vali­
dation, Methodology, Investigation, Formal analysis, Data curation,
Conceptualization. Chraka A.: Writing – review & editing, Writing –
original draft, Software, Resources, Methodology. Er-rahmany N.:
Writing – original draft, Software, Resources, Formal analysis, Data
curation. Larhzil H.: Writing – review & editing, Writing – original
draft, Investigation, Data curation. Mernari B.: Writing – review &
editing, Writing – original draft, Resources. Saranya J.: Writing – re­
view & editing, Writing – original draft, Resources. Abuelizz Hatem A.:
Writing – review & editing, Writing – original draft, Resources. Touir R.:
Writing – review & editing, Writing – original draft, Visualization,
Validation, Resources, Methodology, Investigation. Ebn Touhami M.:
Writing – review & editing, Writing – original draft, Validation, Super­
vision, Project administration, Methodology, Investigation. Chahboune
M.: Writing – review & editing, Writing – original draft, Investigation.

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Declaration of Competing Interest
The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influence
the work reported in this paper.
Acknowledgements
The authors extend their appreciation to the Researchers Supporting
Project, King Saud University, Riyadh, Saudi Arabia for funding this
work through grant number RSPD2025R566.
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