Journal of the Taiwan Institute of Chemical Engineers 150 (2023) 105047

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Journal of the Taiwan Institute of Chemical Engineers

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Insight into the corrosion inhibition performance of Jasmine flower extract

on copper in sulfuric acid medium using experimental and theoretical
calculation methods
Tengteng Gu a, Bochuan Tan b, *, Jia Liu c, Jida Chen a, *, Hao Wei d, Fan Zhang e, Nabil Al-Zaqri f,
Wenpo Li a, *
a
School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China
b
School of Metallurgy and Materials Engineering, Chongqing University of Science and Technology, Chongqing 401331, China
c
School of Pharmaceutical Engineering, Chongqing Chemical Industry Vocation College, Chongqing 400020, China
d
HBIS Materials Institute, Shijiazhuang 050023, China
e
Department of Engineering and Design, School of Engineering and Informatics, University of Sussex, Brighton BN1 9RH, United Kingdom
f
Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia

A R T I C L E I N F O A B S T R A C T

Keywords: Background: Copper is widely used in all areas of society, but it is easy to be corroded in corrosive media, which
Copper causes certain economic losses. Among many anti-corrosion methods, adding corrosion inhibitors is an efficient,
Jasmine flower extract convenient and common method. However, there are some shortcomings in traditional corrosion inhibitors, so it
Corrosion inhibitor
is urgent to develop an efficient corrosion inhibitor with no toxicity and low cost as well as no harm to the
Theoretical calculation
environment.
Methods: The corrosion performance of Jasmine flower extract (JFE) for copper in 0.5 mol/L sulfuric acid me­
dium was studied by electrochemical test, and the microstructure and chemical composition of copper surface
were characterized by Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS),
scanning electron microscope (SEM) and atomic force microscope (AFM). The interaction mechanism between
corrosion inhibitor molecules and copper was analyzed based on theoretical calculation.
Significant findings: The results show that JFE is an efficient and environment-friendly corrosion inhibitor. In a
certain temperature range (298 ~ 308 K), when the concentration of JFE is 500 mg/L, the corrosion inhibition
efficiency (η) is not less than 94.0%. According to Langmuir adsorption model, the JFE adsorbs on the copper
surface as a mixed type of inhibitor.

1. Introduction a proper amount of efficient corrosion inhibitor into sulfuric acid.

It is well known that there are two kinds of common corrosion in­
Copper has excellent thermal conductivity, electrical conductivity, hibitors in the market: inorganic and organic corrosion inhibitors.
ductility, machinability, and weldability, so it is widely used in elec­ Among them, inorganic corrosion inhibitors generally include chromate,
trical, electronic, artistic, chemical, electric power, transportation, phosphate and molybdate, while organic corrosion inhibitors are mainly
aerospace and other industries [1–8]. However, in humid environment, organic compounds containing phosphorus, oxygen, nitrogen, sulfur,
copper is prone to oxidation and corrosion. The corrosion of copper not aromatic rings and heterocyclic rings [6,9–21]. Although these in­
only affects its performance, but also causes economic losses and po­ hibitors are effective in inhibiting metal corrosion, there are still some
tential safety hazards. Acidic solution can be used to clean the corrosion shortages, such as large dosage, high price and harm to the environment,
products on the copper interface, and sulfuric acid is one of the which limit their development and application prospects. Thus, it is
frequently-used pickling agents. Although sulfuric acid can remove the particularly important to find efficient, environmentally friendly, low
oxidized substances on the copper surface, it will damage the copper cost and no toxicity corrosion inhibitor to replace traditional corrosion
matrix. In order to protect copper from acid corrosion, it is pivotal to mix inhibitor. Plant extracts are considered as green and sustainable

* Corresponding authors.
E-mail addresses: [email protected] (B. Tan), [email protected] (J. Chen), [email protected] (W. Li).

https://doi.org/10.1016/j.jtice.2023.105047
Received 3 May 2023; Received in revised form 12 July 2023; Accepted 13 July 2023
Available online 25 July 2023
1876-1070/© 2023 Taiwan Institute of Chemical Engineers. Published by Elsevier B.V. All rights reserved.
T. Gu et al. Journal of the Taiwan Institute of Chemical Engineers 150 (2023) 105047

Fig. 1. Main components of JFE.

materials because of their wide sources, low cost, no toxicity and no on sunny days, dried in the sun and ground into powder to obtain
pollution, which have attracted the attention of researchers. Over the Jasmine flower powder. Jasmine flower powder used in this experiment
years, it has been reported that various plant extracts such as Garlic, was bought in an ordinary shop in Heng County, Guangxi Province.
Epimedium, Saccharum officinarum leaf and Acalypha torta leaf are First, 50 g Jasmine powder and 2 L ultrapure water were added into a
potential corrosion inhibitors [22–25]. However, the extraction solvents container, and heated at 80 ℃ on a stove for 6 hours. Then, the mixture
used in the above literatures are all organic solvents, and the extraction was filtered with a filter cloth while it was hot, and the extract was
process is very complicated. Therefore, it is meaningful to find a simple concentrated again to about 20 mL. The obtained concentrate was pre-
extraction procedure with environmental-friendly extraction solvents frozen in the refrigerator for one day, and then freeze-dried for two
for obtaining an efficient corrosion inhibitor from plants. days. Finally, yellow powdery solid was collected and stored for the
In this experiment, Jasmine flower was extracted with water. experiment. High Performance Liquid Chromatography-Mass Spec­
Compared with organic solutions, water as a solvent has many advan­ trometer (LCMS-8060) was used to detect the main components of the
tages. For example, the extraction procedure is simple and Jasmine flower extract.
environmental-friendly, and the extraction solvent is available, cheap,
nontoxic, non-flammable and stable. Jasmine flower has a wide source
2.2. Preparation of electrodes and solutions
and is widely planted in Jiangsu, Guangxi, Fujian and Guangdong in
China. Besides, Jasmine flower is not only a Chinese traditional medi­
A copper cube (1 cm x 1 cm x 1 cm) was welded with a copper wire
cine but also materials of Chinese tea, and has been demonstrated to be
with a length of about 10 cm on the surface and sealed with epoxy resin
good for health. According to literature reported, Jasmine flower extract
for making a working electrode. The electrode area that was exposed to
contains a lot of flavonoids and phenolic compounds [26,27], which
corrosive environment was 1 cm2. Before testing, the working electrode
make Jasmine flower extract have the potential to become an excellent
was polished with abrasive paper (400, 800, 1200, 2000 mesh) until a
corrosion inhibitor. However, research on Jasmine flower extract as a
smooth and bright surface was obtained. Then, the surface of the
corrosion inhibitor has not been publicly reported. Therefore, the
working electrode was cleaned with deionized water and anhydrous
corrosion inhibition of Jasmine flower extract for copper in 0.5 mol/L
ethanol, and dried with a blower.
sulfuric acid solution was studied. The corrosion inhibition efficiency
In the test, the blank control solution was 0.5 mol/L dilute sulfuric
was tested by electrochemistry experiment, the bonding information
acid solution made of concentrated sulfuric acid (98% by weight) and
was analyzed by FTIR and XPS, and the morphology was observed by
deionized water. The experimental group was blank solution with
SEM and AFM. In addition, the adsorption on the copper interface was
different concentrations of JFE (50, 100, 300, 500 mg/L). It should be
analyzed by theoretical calculation. Combined with experiments and
noted that a new test solution was used at the beginning of each
theories, the corrosion inhibition ability of JFE components is analyzed,
measurement.
which provides a reliable theoretical basis for the selection of green
corrosion inhibitors in the future.
2.3. Electrochemical test
2. Experiment
The electrochemical experiment of the three-electrode system was
2.1. Jasmine flower extraction process carried out with electrochemical workstation (CHI 760E). The three-
electrode system was composed of a working electrode (copper), refer­
During the flowering period in summer, Jasmine flowers were picked ence electrode (saturated calomel electrode) and the counter electrode
(platinum electrode). All tests were carried out in a constant-

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T. Gu et al. Journal of the Taiwan Institute of Chemical Engineers 150 (2023) 105047

Fig. 2. Nyquist (a) and Bode (b) diagrams of copper soaked in different concentrations of JFE at 298 K.

temperature water bath, and the tests were conducted at three temper­ 2.4. Surface characterizations
atures (298, 303 and 308 K). First, the open circuit potential (OCP) test
was conducted for 30 minutes to obtain a stable open circuit potential. Before testing, the copper samples were soaked in blank solution and
Then, in the electrochemical impedance spectroscopy (EIS) test, the 500 mg/L JFE. The FTIR spectrophotometer (Nicolet iS50) was used to
disturbance signal was a 10− 2 V sine wave in the frequency range from detect the functional groups of JFE and JFE adsorbed on copper inter­
105 to 10− 2 Hz. Finally, Tafel polarization curve was tested based on face and XPS (PHI 5700) was used to study the adsorption mechanism of
EOCP value. The selected potential interval was ± 0.25 V, and the JFE in Al-Ka X-ray source. In addition, SEM (JEOL-JSM-7800F) and AFM
scanning rate was 10− 3 V/s. To meet the repeatability, all tests were (MFP-3D-BIO) were used to observe the two-dimensional and three-
repeated three times in the same conditions. dimensional corrosion morphology.

Fig. 3. Nyquist (a, c) and Bode (b, d) diagrams of copper soaked in blank solution (a, b) and 500 mg/L JFE (c, d) at different temperatures.

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T. Gu et al. Journal of the Taiwan Institute of Chemical Engineers 150 (2023) 105047

is confirmed by HPLC-MS, and the results are shown in Figs. S1 and S2.

3.2. Impedance measurement

The EIS test was carried out to quickly obtain kinetic and surface
structure information from the surface of the working electrode. The AC
impedance method was used to study the effect of different temperatures
and distinct contents of JFE on the corrosion inhibition ability of copper
in sulfuric acid.
In Fig. 2(a), the Nyquist diagram of the blank solution consists of an
irregular arc and a direct line. The irregular arc in the high frequency
region is relevant to double layer capacitance and charge transfer
resistance, while the straight line in the low frequency region matches
Warburg impedance, which is relevant the diffusion of corrosion prod­
ucts and dissolved oxygen. Additionally, the radius of capacitive reac­
tance arc obviously enlarges with the increase of JFE concentration. This
shows that JFE can be adsorbed at the interface of copper, increasing the
resistance of charge transfer, thus achieving the effect of inhibiting
copper corrosion. Fig. 2(b) shows that when JFE concentration in­
creases, the impedance modulus map becomes higher and the phase
Fig. 4. The equivalent circuit diagram.
angle plot becomes wider, which illustrate that JFE can be adsorbed on
the copper surface and have good corrosion inhibition performance [30,
2.5. Theoretical explorations 31]. Furthermore, In Fig. 3, when the temperature rises, the capacitive
reactance radius decreases, and the impedance diagram and phase angle
In Gaussion 09 program, according to B3LYP method in density diagram become lower and narrower, which shows the rise of temper­
functional theory (DFT), the structure of the inhibitor molecule under ature can aggravate the corrosion of copper.
study was optimized and calculated by using keywords (opt freq) at the The equivalent circuit in Fig. 4 was used to fit the original impedance
level of 6-311++G(d, p) basis set. The occupied molecular orbit data, and the fitted data were listed in Table 1, including solution
(HOMO) with the highest energy and the unobccupied molecular orbit resistance (Rs), film resistance (Rf), charge transfer resistance (Rct),
(LUMO) with the lowest energy were calculated, and the dipole moment electric double layer capacitance (Cdl), Warburg impedance (W), con­
(μ) was obtained. stant phase angle elements (CPE), film capacitance (Cf) and standard
Materials Studio2019 software was used to simulate the force of deviation (SD). The impedance of CPE can be obtained by formula (1)
inhibiting molecules on Cu (111) surface. Cu (111) surface was chosen [32–37].
because of its dense packing and low miller indices, so it can replace
copper surface. First, a 3D Cu (111) model (6×6×6) was constructed, ZCPE =
1
(1)
the dimension of the whole model was 15 Å × 20 Å × 50 Å and the Y0 (jω)n
vacuum layer (20 Å) was filled with 300 H2O molecules and a corrosion Where Y0 represents CPE constant, j and ω refer to imaginary unit
inhibitor molecule. In the dynamic calculation, Force field was COM­ and angular frequency, n refers to the deviation index of the surface
PASS, the simulated temperature and ensemble were 298 K and NVT. inhomogeneity of the reaction electrode, and its value is between − 1
Besides, time step and total simulation time were 1 fs and 600 ps, and 1. It is reported that CPE is equivalent to inductance, pure resis­
respectively. tance, Warburg impedance and pure capacitance, and the corresponding
values of n are − 1, 0, 0.5 and 1, respectively [31].
3. Results and discussion The value of C can be obtained by formula (2) [38–41]:
( )n− 1
3.1. HPLC-MS analysis C = Y0 (ω)n− 1 = Y0 2πfzim− Max (2)

According to literature reports [28,29], Jasmine flower extract Where fzim − Maxrepresents the frequency matched by the largest imag­
contains many chemicals, among which quercetin, kaempferol, inary part of impedance. The η is obtained by formula (4) [42–45].
berberine and salicifoline may have corrosion inhibition ability. Struc­
Rp = Rf + Rct (3)
tural formulas of quercetin, kaempferol, berberine and salicifoline are as
shown in Fig. 1. Moreover, the existence of these four substances in JFE

Table 1
Fitting data of EIS of copper soaked in different concentrations of JFE at distinct temperatures.
T C Rf Rct Rp Cf n1 Cdl n2 W η χ2 SD
K (mg/L) (Ω cm2) (Ω cm2) (Ω cm2) (μF cm− 2) (μF cm− 2) (×10− 2 % (×10− 2)
Ω cm2s0.5)

298 Blank 10.03 390.9 400.93 38.16 1 91.73 0.65 0.94 — 0.77 —
50 22.58 1429 1451.58 19.62 1 43.81 0.69 0.38 72.4 0.35 0.94
100 17.3 3166 3183.3 17.03 1 29.6 0.7 0.22 87.4 0.36 0.57
300 20.89 5057 5077.89 15.63 1 25.3 0.73 0.28 92.1 0.34 0.41
500 85.46 6575 6660.46 13.26 1 18.26 0.67 0.58 94.0 1.07 0.06
303 Blank 7.24 252.4 259.64 41.21 1 110.57 0.61 1.10 — 0.52 —
500 37.81 4870 4907.81 14.86 1 21.80 0.70 0.25 94.7 0.50 0.61
308 Blank 5.42 186.5 191.90 48.19 1 156.68 0.58 1.29 — 1.24 —
500 63.06 3913 3976.06 14.51 1 21.28 0.71 0.24 95.2 0.91 0.84

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T. Gu et al. Journal of the Taiwan Institute of Chemical Engineers 150 (2023) 105047

Fig. 5. Open circuit curves (a, c, e), Polarization curves (b, d, f) of copper soaked in 0.5 mol/L sulfuric acid solution containing different concentrations of JFE at 298
K (a, b), without (c, d) and with (e, f) 500 mg/L JFE at different temperatures.

Rp − Rp,o result, the η increases with the increase of JFE content, reaching 94.0%
η% = × 100 (4)
Rp at 298 K when JFE concentration is 500 mg/L. Besides, it is obvious that
Rct of blank solution decreases with the rise of temperature, which in­
Where Rp and Rp,0 refer to the total impedance of the copper electrode in dicates that the corrosion of copper is aggravated by the increase of
sulfuric acid containing different concentrations of JFE and without JFE temperature. However, at 308 K, the corrosion inhibition efficiency of
respectively. JFE remains above 90%, which indicates that JFE is an effective inhib­
Table 1 indicates that the Rct value increases with the increase of JFE itor and can maintain excellent corrosion inhibition in a certain tem­
concentration. Therefore, it is inferred that an adsorption film is formed perature range.
on the surface of copper, thus inhibiting the charge transfer process.
Moreover, it is obviously that, with the increase of JFE concentration, Cdl 3.3. OCP and Tafel curves
and Cf decrease, which indicates that with the increase of JFE concen­
tration, a large number of inhibitory molecules can replace the position Fig. 5(a, c, e) shows the open circuit curves of copper in different
and adsorption of H2O molecules at the copper interface, thereby conditions. The EOCP value is stable, which means that the adsorption
forming a dense adsorption film to protect the copper interface. As a and desorption state at the interface of the working electrode has

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T. Gu et al. Journal of the Taiwan Institute of Chemical Engineers 150 (2023) 105047

Table 2 In which icorr and icorr,0 are the current densities of working electrodes
Polarization curve fitting parameters of copper under different conditions. in 0.5 mol/L sulfuric acid containing different concentrations of JFE and
T C Ecorr icorr Rcorr βc βa η SD without JFE respectively.
K mg/L mV/ μA MPY mV mV % Besides, the corrosion rate (Rcorr) of copper in sulfuric acid with and
SCE cm− 2 dec− 1
dec− 1
without JFE can be calculated by Formula (9):
298 blank -48 13.88 12.89 -925 47 _
0.13 × icorr × Mr
50 -118 4.021 3.734 -169 80 71.0 1.4 Rcorr = (9)
100 -126 2.844 2.641 -168 102 79.5 1.9 d
300 -138 2.054 1.907 -168 74 85.2 1.6 Where Mr is on behalf of the relative atomic mass of copper and d is
500 -157 1.147 1.065 -162 74 91.7 0.9
303 blank -47 22.09 20.51 -309 52 –
its density. The values of Rcorr are listed in Table 2.
500 -155 2.690 2.198 -159 67 87.8 0.7 As shown in Table 2, with the increase of JFE content, the absolute
308 blank -44 30.09 27.94 -256 52 – value of Tafel slope (βc) of cathode decreases steadily, indicating that the
500 -165 2.904 2.696 -162 73 90.3 0.8 mechanism of cathode has changed. This may be due to the adsorption
of inhibitor on copper interface and the thickening of electric double
layer. The values of the anode Tafel slope with all the additions of JFE
reached a dynamic equilibrium. Fig. 5(b, d, f) shows the polarization
are higher than the values without the addition, which may be due to the
curves of copper under different conditions. According to reports, the
adsorption of sulfate ions or inhibitor molecules on the copper surface
corrosion mechanism of copper in blank solution is as follows:
[48,49].
Anode reaction:
According to the literature, when the difference of corrosion poten­
Cu→Cu+
ads + e
−
(5) tial between the solution containing inhibitor and the blank solution
exceeds 85 mV, the inhibitor is an anode or cathode inhibitor, otherwise,
Cu+ 2+
ads →Cusol + e
−
(6) it is a mixed inhibitor [50,51]. In this study, when the concentration of
JFE is 50, 100, 300 and 500 mg/L, compared with the blank solution, the
Cathode reaction:
deviation values of corrosion potential are 70, 78, 90 and 109 mg/L,
1 respectively. Therefore, it can be concluded that at lower concentration
O2 + 2H + + 2e− →H2 O (7)
2 (50, 100 mg/L), JFE acts as a mixed corrosion inhibitor and mainly af­
According to formulas (3) and (4), it was found that copper is easy to fects the cathode, while at higher concentration (300, 500 mg/L), it
react in sulfuric acid solution to form Cu+ mainly acts as a cathode corrosion inhibitor.
ads and Cusol . The formula (6) is
2+

the rate-determining step.

3.4. FTIR analysis
In Fig. 5(b), when the content of JFE is increased at 298 K, the
corrosion potential becomes more negative, which is one of the char­
The FTIR diagram of JFE is shown in Fig. 6(a). It clearly shows that
acteristics of cathode corrosion inhibitors. In addition, with the increase
there are many functional groups in JFE. These peaks with wave
of JFE content, the anode current density and cathode current density
numbers of 3247 and 1376 cm− 1 are O-H, and there are other peaks C-H
decrease, but the cathode current density decreases more, which illus­
(2934 and1450 cm− 1), C=C and C=N (1620 cm− 1). Peaks with wave
trates that JFE can hinder the dissolution of copper ions in the anode and
numbers of 1081 and 1022 cm− 1 are matched with C-N and C-O. In
hydrogen evolution in the cathode, but mainly affects the cathode
addition, those peaks with wave numbers below 1000 cm− 1 involve
reaction.
aromatic and aliphatic C-H groups [52,53]. FTIR test shows that JFE
As shown in Fig. 5(d), when the temperature is raised, the value of
contains many functional groups (O-H, C=C, C=N, C-N, C-O), which
corrosion current density (icorr) increases, indicating that the tempera­
make JFE adsorbed on copper interface.
ture can accelerate the erosion of copper in sulfuric acid solution
Fig. 6(b) shows the FTIR spectrum of the copper sheet soaked in JFE.
without JFE. This is in agreement with the conclusion of the impedance
The wave number of 3087cm− 1 is attributed to O-H stretching. The wave
experiment. The icorr and the slope data of anode and cathode are listed
number in 1649 cm− 1 is connected with C=C and C=N stretching [54].
in Table 2. Wherein, the η can be calculated by formula (8) [17,19,35,
The wave number of 1048 cm− 1 is attributed to the stretching of C-N and
46,47]:
C-O [55]. FTIR test shows that JFE can be adsorbed on the surface of
η% =
icorr,0 − icorr
× 100 (8) copper.
icorr,0

Fig. 6. ATR-FTIR spectrum of (a) JFE, (b) copper sheet soaked in JFE.

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T. Gu et al. Journal of the Taiwan Institute of Chemical Engineers 150 (2023) 105047

Fig. 7. XPS diagram of copper soaked in 500 mg/L JFE: (a) Survey, (b) Cu 2p, (c) C 1s, (d) O 1s, (e) N 1s.

3.5. XPS analysis Fig. 7(c), There are four obvious peaks at the binding energies of 284.8,
285.3, 286.5 and 288.6 eV in the XPS spectrum of C 1s, which corre­
For further study of the bonding information between copper and spond to C-C, C=N, C-N and C-O respectively [57]. In Fig. 7(d), two
JFE, the XPS test was carried out. Copper sheet was soaked in sulfuric peaks of CuO/Cu2O and C-O-C can be clearly found in the XPS spectrum
acid solution with 500 mg/L JFE at 298 K for 14 hours. The measured of O 1s, and their binding energies are 531.1 and 531.9 eV, respectively
spectrums are shown in Fig. 7. The presence of copper, carbon, oxygen [58].
and nitrogen on the copper sheet can be clearly found. The peaks of Cu As shown in Fig. 7(e), there are three characteristic peaks at the
2p3/2 and Cu 2p1/2 are shown in Fig 7(b), and their binding energies are binding energies of 399.2 eV, 399.8 and 400.3eV, which are N=C, N-C
932.3 and 951.9 eV, respectively [56]. and N-Cu bonds, respectively. The results show that JFE can form N-Cu
In addition, the peak of copper ion can be found, but the peak is bond with copper, and then adsorb on the interface of copper.
weak, indicating that JFE can hinder the deep oxidation of copper. In

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T. Gu et al. Journal of the Taiwan Institute of Chemical Engineers 150 (2023) 105047

interface. The value of ΔG0ads is reported to be relevant to the adsorption

types. If ΔG0ads is greater than − 20 kJ/mol, it means that there is elec­
trostatic interaction between corrosion inhibitor and metal, resulting in
physical adsorption. When the value of ΔG0ads is close to or less than − 40
kJ/mol, it indicates that there is charge transfer or sharing between
corrosion inhibitor molecules and metal interface to form chemical
bonds, which is chemical adsorption. The value of ΔG0ads is between − 40
and − 20 kJ/mol, that is, there is physical adsorption and chemical
adsorption [60,62]. The results shows that ΔG0ads =-27.61 kJ/mol,
which indicates that the JFE at the copper/solution interface belongs to
physical and chemical adsorption at 298 K.

3.7. SEM analysis

It is shown in Fig. 9(a, b, c), the surface of copper sheets soaked in the
blank solution are rough and severely corroded. Moreover, with the rise
of temperature, the corrosion situation is aggravated. However, the
interface of copper sheets immersed in 500 mg/L JFE solution are
relatively flat from Fig. 9(d, e, f), which shows that JFE can hinder the
corrosion of copper interface.
Fig. 8. Langmuir adsorption curve of EIS data at 298K.
3.8. Atomic force microscope observation
3.6. Adsorption isotherm model
Fig. 10 shows two-dimensional and three-dimensional images of
In this study, Langmuir adsorption isotherm was used to analyze the copper under different conditions. In Fig. 10(a, b), the interface of the
adsorption behavior. The expression of Langmuir is shown in Formula newly polished copper sheet is almost flat and smooth, and the average
(10) [44,59]: roughness value (Ra) is 6.3 nm. However, Fig. 10(c, d) show that the
1− θ interface of copper soaked in blank solution is severely corroded and
= Kads C (10) very rough, and the Ra is 98.2 nm. While the interface of copper
θ
immersed in JFE is smooth and flat and the value of Ra is 29.9 nm, as
Where θ represents surface coverage, Kads refers to adsorption shown in Fig. 10(e, f). Therefore, the existence of JFE can hinder the
equilibrium constant, and C represents the concentration of JFE. corrosion of copper.
ΔG0ads (the standard adsorption free energy) can be obtained by formula
(11) [41,45,60,61]: 3.9. Quantum chemical calculation
( )
1 − ΔG0ads
Kads = exp (11) In this study, quantum computation was used to study the relation­
55.5 RT
ship between the η of organic molecules and their structure [63]. In
R in the formula refers to the ideal gas constant (8.314 J mol− 1 K− 1), Fig. 11, there are the structure, electron cloud distribution of frontier
55.5 represents the concentration of water in moles, and T represents the orbitals (HOMO and LUMO) and electrostatic potential (ESP) maps of
absolute temperature. quercetin, kaempferol, berberine and salicifoline. Fig. 11 show that the
In Fig. 8, the value of ΔG0ads is negative, indicating that JFE has the HOMO and LUMO orbitals of quercetin, kaempferol, berberine and
ability to spontaneously and tightly adsorb at the copper/solution salicifoline are uniformly distributed on benzene ring and six-membered

Fig. 9. SEM images of copper sheets soaked in blank solution (a, b, c) and 500 mg/L JFE (d, e, f) at different temperatures.

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T. Gu et al. Journal of the Taiwan Institute of Chemical Engineers 150 (2023) 105047

Fig. 10. Two-dimensional and three-dimensional of copper in various conditions: images of newly polished copper (a, b); images of copper soaked in blank solution
(c, d) and 500 mg/L JFE (e, f) at 298 K for 14 hours.

ring. It can be speculated that these four molecules are adsorbed on the [65]. Other parameters such as global hardness (η), electronegativity (χ )
interface of copper, thus obtaining a larger coverage to protect copper. and the number of transferred electrons (ΔN) can be obtained according
Moreover, the ESP maps consist of red and blue regions related to to the following equation [66]:
nucleophilic activity and electrophilic activity, respectively. The red
EHOMO + ELUMO
area is distributed on benzene ring, O and N atoms, and these groups can χ=− (12)
2
form coordination bonds with copper atoms.
In addition, the related data are shown in Table 3, including EHOMO, ELUMO − EHOMO
η= (13)
ELUMO, energy gap (ΔE = ELUMO – EHOMO) [64] and dipole moment (μ) 2

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T. Gu et al. Journal of the Taiwan Institute of Chemical Engineers 150 (2023) 105047

Fig. 11. Structure, HOMO, LUMO and ESP maps of quercetin, kaempferol, berberine and salicifoline.

Table 3
Quantum Chemical Correspondence Data of Quercetin, Kaempferol, Berberine and salicifoline.
Substance EHOMO ELOMO ΔE χ η ΔN μ
(eV) (eV) (eV) (Debye)

Quercetin -6.00719 -2.12439 3.88279 4.06579 1.94140 0.10668 12.87

Kaempferol -5.94351 -2.18045 3.76306 4.06198 1.88153 0.11108 7.17
Berberine -5.85617 -2.54753 3.30863 4.20185 1.65432 0.08407 3.48
Salicifoline -6.00801 -0.38286 5.62514 3.19544 2.81257 0.22836 15.57

χ Cu − χ inh respectively. According to the literature, higher Ebinding value shows that
ΔN = (14) the inhibitor molecule is more easily and firmly adsorbed at the copper
2(ηCu + ηinh )
interface. Quercetin, kaempferol, berberine and salicifoline have high
χ Cu, χ inh, ηCu and ηinh represent electronegativity and chemical hardness Ebinding, which means that they can be adsorbed at the interface of
of copper and inhibitor molecules, respectively. In which χ Cu and ηCu are copper together, thus playing a role in protecting copper. In addition, it
equal to 4.48 and 0 eV mol− 1, respectively. is obvious that salicifoline has the highest binding energy, but the results
In the Table 3. It can be seen that ΔN of quercetin, kaempferol, of quantum chemical calculation show that quercetin, kaempferol and
berberine and salicifoline are positive (0.10668, 0.11108, 0.08407 and berberine have better inhibitory effects than salicifoline, which may be
0.22836, respectively), indicating that electrons can be transferred from due to the large steric hindrance of methyl group in salicifoline mole­
the inhibitor molecule to the copper interface, so JFE has very high cules, which makes it difficult for all molecules to be in the same plane,
corrosion inhibition efficiency. It is reported that low energy gap and so that they are not adsorbed on the copper interface in parallel, and the
dipole distance are the main reasons to improve the suppression effi­ density of the adsorption film formed is low, which leads to its corrosion
ciency. Therefore, the order of inhibitory effect of four molecules is : inhibition ability being inferior to the other three molecules [68–70].
berberine>kaempferol>quercetin>salicifoline.
3.11. Anticorrosion mechanism

3.10. Molecular dynamics simulation

Adsorption mechanism of JFE on copper interface is shown in
Fig. 13. Langmuir adsorption model shows that the adsorption of JFE at
It can be clearly observed from the Fig. 12, quercetin, kaempferol,
copper interface includes physical and chemical adsorption. The main
berberine run parallel to the copper interface nearly, and this orienta­
components of JFE are quercetin, kaempferol, berberine and salicifoline,
tion can reduce the touch between corrosive substances and the copper
which contain a lot of oxygen and nitrogen atoms and can provide lone
interface to protect the copper from being corroded.
pair for the empty orbit of copper to form chemical bonds, thus forming
The interaction energy between the four substances and the copper
chemical adsorption. While the formation of physical adsorption may be
matrix can be obtained by formula (15) [36,67]:
due to electrostatic interaction between benzene ring in JFE and copper
Einteract = Etot − (Esubs + Einh ) (15) interface.

Where Etot is the overall energy of the entire system, Esub represents the 4. Conclusion
energy of the matrix and a sum of each H2O molecules, and Einh refers to
the energy of dissociative JFE. (1) Electrochemical impedance data show that JFE has excellent
corrosion inhibition effect on copper in 0.5 mol/L sulfuric acid
Ebinding = − Einteract (16)
solution. When JFE concentration is 500 mg/L, the η reaches
The binding energies between Cu (111) surface and inhibitory mol­ 94.0%, 94.7% and 95.2% at 298 K, 303 K and 308 K respectively.
ecules are 119.6 kcal/mol (quercetin), 119.9 kcal/mol (kaempferol), (2) According to XPS analysis, existence of N-Cu bond shows that
120.2 kcal/mol (berberine) and 145.1 kcal/mol (salicifoline), there is chemical interaction between the copper surface and JFE.

10
T. Gu et al. Journal of the Taiwan Institute of Chemical Engineers 150 (2023) 105047

Fig. 12. Side (a, c, e, g) and top (b, d, f, h) views of the optimized adsorption configurations of quercetin, kaempferol, berberine and salicifoline on Cu (111) surface.

Fig. 13. Adsorption mechanism of JFE on copper interface.

(3) According to Langmuir adsorption model, JFE is adsorbed on the (4) Through theoretical research, it can be known that quercetin,
copper interface by physical/chemical adsorption. SEM and AFM kaempferol, berberine and salicifoline are adsorbed on the copper
data confirm that JFE has corrosion inhibition effect on copper in interface, which have great influence on the preservative process.
sulfuric acid medium.

11
T. Gu et al. Journal of the Taiwan Institute of Chemical Engineers 150 (2023) 105047

Declaration of Competing Interest under sweet conditions: combined experimental and computational investigations.
J Mol Struct 2018;1159:10–22.
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The authors declare that they have no known competing financial as efficient sustainable inhibitor for Q235 steel in sodium chloride solution.
interests or personal relationships that could have appeared to influence Colloids Surf A 2022;637:128199.
the work reported in this paper. [16] Berdimurodov E, Kholikov A, Akbarov K, Guo L, Kaya S, Katin KP, et al. Novel
gossypol–indole modification as a green corrosion inhibitor for low–carbon steel in
aggressive alkaline–saline solution. Colloids Surf A 2022;637:128207.
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