Excellent Anti-corrosion Properties Research Articles

Nanocutting mechanisms of Cu50Zr50 amorphous alloy: A molecular dynamics simulation

Amorphous structures can achieve high mechanical strength and toughness, excellent magnetic properties, anti-corrosion, and anti-friction properties, resulting in their wide applicability, thereby prompting research interest in the role of nanofabrication for amorphous alloys. In this study, the deformation behavior of amorphous alloy Cu50Zr50 during nano cutting was investigated via molecular dynamics simulations. By analyzing the variations of the displacement vector, shear strain, cutting force, and cutting temperature, the removal mechanism of the amorphous alloy material was studied in detail. The amorphous alloy was removed via extrusion during nano cutting. The shear transition zone was formed via the local atomic superposition to form a shear band, and the atoms recovered elastically to form a machined surface. The effects of the cutting depth, cutting speed, and tool angle on the deformation behavior of the material were investigated. The results indicate that the cutting force, cutting temperature, and friction coefficient are increased with an increasing in cutting depth. An appropriate increase in the clearance angle and decrease in the rake angle can reduce the cutting force and friction coefficient. Based on the evolution law of the surface, the plastic transformation of the cutting amorphous alloys was predicted. At the cutting speed of 100–200 m/s, the friction coefficient remained unchanged, which accelerated the formation of a plastic transition zone. For different machining angles, the largest cutting force and surface roughness were obtained at 45°, whereas the least values were obtained at 60°. Therefore, the different machining angle can reduce the cutting forces and improve the quality of the machined surface.

A universal synthetic methodology of superhydrophobic protective film on various substrates with convenient and stable precursor

In this study, we presented a universal and convenient method to prepare superhydrophobic film on the substrates of Al, Al alloy, indium-tin oxide (ITO), fluorine doped tin oxide (FTO) and glass slide respectively. The precursor solution of silane mixture was recovered by dissolving the pre-synthesized powders of silane in alcohol, which is easy to prepare and store, stable and portable. As expected, all of the five substrates achieved superhydrophobic properties with contact angle of more than 160° after spin-coating the above precursor on their surface. In addition, the effect of superhydrophobic film thickness on light transmittance was investigated by spin-coating different concentrations of precursor solutions on ITO substrates. There is a certain transmission enhancement effect on the wavelength range of 525–675 nm, indicating the good light transmittance of superhydrophobic film prepared by this method. Electrochemical measurements confirmed that the superhydrophobic film coated Al and its alloys possess excellent anti-corrosion properties.

Mechanically robust superhydrophobic copper surface with self-cleaning, anti-icing, and corrosion resistance

This paper uses a new method combining nanosecond laser processing technology and sol-gel to design and manufacture mechanically robust micro-nano structure and modified SiO2@PDMS coating on copper substrate. The superhydrophobic composite surface was successfully synthesized with a water contact angle of 159.5° and a sliding angle of 0.5°. The characterization of the prepared superhydrophobic surface #3 (laser-textured@SiO2@PDMS protective layer) was studied by optical profilometry, scanning electron microscopy, FT-IR spectroscopy, and X-ray photoelectron spectroscopy. The composite structure of micron/nano and organic/inorganic 3D interwoven network can be observed to improve the hydrophobic, wear-resistant, and compressive properties of the substrate surface. FT-IR spectra fully indicate the presence of PDMS and Si (CH3) grafted onto SiO2 particles on the copper surface, and the presence of SiO and SiC detected by XPS fully proves the FT-IR results. In addition, self-cleaning, wear resistance, anti-icing, corrosion resistance, and NaCl deliquescence behavior were evaluated. The results show that surface #3 can efficiently remove contaminants within 200 s. In the anti-icing experiment, the delayed icing time and ice adhesion strength of surface #3 are 3.33 times and 1.99 % of that of the ordinary copper surface, respectively, which can make the icicle slide easily. In the electrochemical test, the corrosion current density decreased by an order of magnitude, and the corrosion inhibition efficiency reached 90.57 %. Based on its excellent self-cleaning, mechanical robustness, anti-icing, and anti-corrosion properties, we believe that the composite modified surface of the laser-textured@SiO2@PDMS protective layer designed and manufactured in this study is expected to be used in engineering fields such as refrigeration heat exchangers.

Interfacial Properties of Graphene Oxide/Epoxy Resin Coatings in Corrosive Environments

Graphene oxide/epoxy composite coatings have attracted much attention from researchers due to their excellent anti-corrosion properties. Graphene oxide as a two-dimensional nano-filler can enhance the overall properties of epoxy resin coatings. In the paper, models of graphene oxide/epoxy composite coatings with different permeation degrees are constructed respectively. The interfacial interaction between GO and epoxy resin and the adsorption properties of epoxy coating with metal are analyzed from an atomic perspective by molecular dynamics simulations. The results indicate that the interfacial adsorption effect of the epoxy coating on the protected metal is stronger than the interfacial bonding of GO on the epoxy resin matrix. Simulations of models with different degrees of permeation suggest that the permeation of the NaCl solution occupies the interfacial space and reduces the adhesion between the two interfaces.

Controlling the size of GO in GO/nAg nanocomposite coatings on orthodontic nickel-titanium alloy toward excellent anti-corrosion, antibacterial, and tribological properties.

High surface friction and lack of antibacterial properties limit the efficiency of fixed metallic orthodontic appliances. Graphene oxide/silver (GO/nAg) nanocomposite coatings were constructed on the surface of a representative nickel-titanium (NiTi) alloy using different sizes of GO via pulse electrodeposition; these coatings were characterized in terms of their microstructure, surface properties, and related biological features. Small-sized GO (SGO) with a lateral size of about 70 nm had more sites for nAg to bind, which helped to form serried and uniformly dispersed nAg; this decreased the coefficient of friction to 0.1, reduced the corrosion current density by ten times, and decreased the amount of corrosive ions, as determined from electrochemical and stress corrosion tests. In the coating containing large-sized GO (LGO), the prolonged growth of nAg resulted in a larger size and scattered distribution, thus having limited optimization in terms of friction and corrosion resistance. Both GO/nAg coatings were biocompatible with L929 cells and adhesion to human gingival fibroblast cells. The LGO/nAg coating released two folds of Ag+ than the SGO/nAg coating initially, while the latter exerted a stable antibacterial effect over seven days against 90% Streptococcus mutans through sustained release. It is suggested that the size of GO could regulate the mechanical and biological properties of GO/nAg coatings. This study aims to improve the efficiency of orthodontic treatment and promote the clinical popularization of multifunctional GO/nAg nanocomposite coatings in the oral environment.

Facile fabrication of continuous graphene nanolayer in epoxy coating towards efficient corrosion/wear protection

A combination of graphene and resin has been recognized as a good strategy for anti-corrosion and anti-wear applications. However, the discontinuity of shielding layer and lubricating film restricts the performance enhancements of graphene/epoxy coating. Hence, to maximize the structure and property advantages of graphene, a continuous graphene nanolayer with parallel distribution was fabricated in the epoxy coating by the Marangoni effect. Meanwhile, the introduction of microarc oxidation layer enhances the adhesion strength of epoxy coating and prevents galvanic corrosion of graphene. The multilayer coating exhibits a large enhancement of lowest-frequency impedance value increased by two orders of magnitude and excellent long-term chlorine resistance, with pure epoxy coating as a comparison, attributing to the outstanding barrier effect of multilayer structure and continuous impermeable graphene layer to corrosion media. Meanwhile, its wear rate (6.94 × 10−8 mm3/N·mm) is decreased by 43.11% compared with pure epoxy coating (1.22 × 10−7 mm3/N·mm) due to the graphene layer preventing the counterpart ball from directly contacting the epoxy coating and providing easy shear in the contact interface. Therefore, the as-prepared multilayer coating with excellent anti-corrosion and anti-wear properties has great application prospects in the corrosion and wear fields.

In-situ fabrication of superhydrophobic surface on copper with excellent anti-icing and anti-corrosion properties

The accumulation of ice on electrical construction works not only leads to the reduced efficiency of power supply and heat exchangers, but also increases the energy losses and even brings about serious disasters. Therefore, it is essential to reduce or eliminate the issue of ice accumulation on metal constructions. Nowadays, superhydrophobic surfaces have received lots of attentions for their outstanding hydrophobicity. In this study, Cu(OH)2 nano grass was firstly in-situ constructed on copper surface via simple anodization, then superhydrophobic CuO nano needles were obtained after the dehydration of Cu(OH)2 and modification with fluoro-alkyl silanes. The results showed that when the anodic oxidation temperature was 20 °C and the current density was 2 mA·cm−2, nano-needle-like multistage micro-nano structures can be obtained. The as-prepared superhydrophobic surface showed the water contact angle as large as 162° and sliding angle lower to 4°. Additionally, the as-prepared superhydrophobic surface displayed outstanding anti-icing property, delaying icing substantially even under − 10 °C environment regardless of droplet volume and type. Moreover, it also revealed good anti-corrosion property with a corrosion current density of 2.2 × 10−8 Ω·cm2 and the corrosion resistance of 1.55 × 106 Ω·cm2 which is about three order of magnitudes than that of bare copper. We prospect that this easily prepared surface can provide a solution of anti-icing and anti-corrosion for electrical construction works and large-scale metals.

Evaluation of Anticorrosion Potential of African Black Olive (Canarium schweinfurthi) Oil as Green Corrosion Inhibtor on Aluminium Sheet in Acidic Medium

This study evaluated the anticorrosion potential of African black olive oil obtained from its fruit (pulp) on Aluminium sheet in 2M H2SO4 using gravimetric method. The extraction was carried out using soxhlet extractor and the oil was characterised using Fourier Transform Infrared Spectrophotometer (FTIR). The results showed that the oil exhibits maximum inhibitive efficiency of 88.57%. The FTIR analysis showed the presence of C=C-H, Ar-H bending out of plane, C-H bending in plane, C-O, N-O asymmetric stretch, C=C stretch, C=N stretch, and O-H functional groups at various peaks (wave numbers).The adsorption of the African black olive oil onto the Aluminium surface during the inhibition process obeyed Langmuir adsorption isotherm. Hence, based on the outcome of this study, the African black olive oil possessed excellent anticorrosion property for the corrosion of aluminium in the acidic medium and can also be used as green corrosion inhibitor for other metals.

MOF-derived CoNC@rGO/amine-rich@rGO/fluorinated-epoxy nanocomposites with EMI shielding, mechanical robustness, superamphiphobicity and long-term anticorrosion properties

Along with the rapid development of electronic devices and communication systems, electromagnetic (EM) radiation pollution has become an increasingly serious problem. However, it is greatly challenging to achieve absorption-dominated electromagnetic interference (EMI) shielding and robust multifunctional simultaneously. In this work, we synthesize zeolitic imidazolate framework (ZIF67)-derived CoNC@reduced graphene oxide (rGO) and amine-rich surface rGO (NH2@rGO), and subsequently fabricate NH2-CoNC@rGO-fluorinated epoxy (FEP) nanocomposites by the microwave irradiation strategy, and this is the first time to obtain composite combining excellent EMI shielding, mechanical robustness, superamphiphobicity and long-term anticorrosion properties. Wherein, 3-(perfluoro-n-octyl) propenoxide (PFOP) provides the perfluorinated long chains, which improves both mechanical properties via internal antiplasticization effect, and the dispersity and loading of nanofiller via CF⋯HN/π interactions; 4,4′-hexafluoroisopropylidenediphenol diglycidyl ether (FAEP) increases the compatibility and mechanical robustness; NH2@rGO provides the good interfacial bonding, dielectric attenuation and anode protection; CoNC@rGO endows suitable magnetic and dipolar relaxation loss, micro/nanostructures and cathodic protection. Remarkably, the optimized nanocomposite exhibits satisfied tensile and impact strength (64.4 MPa, 33.7 kJ/m2), EMI shielding properties (56 dB), thermal conductivity (1.13 W·m−1·K−1), superhydrophobicity (154°) and superoleophobicity (151°), self-cleaning, good chemical and mechanical robustness, Joule heating capacity and long-term anticorrosion (30 d). Furthermore, the microwave irradiation effect, multiple EMI shielding and anti-corrosion mechanism have been discussed in detail. This study provides an efficient guideline for designing multicomponent and multidimensional epoxy nanocomposite with EMI shielding and robust multifunctional property in aerospace, underwater equipment, electronic devices and precision construction protection.

Superhydrophobic Fe-based amorphous coating fabricated by detonation spraying with excellent anti-corrosion and self-cleaning properties

Superhydrophobic Fe-based amorphous coating fabricated by detonation spraying with excellent anti-corrosion and self-cleaning properties

Design and fabrication of nano textured superhydrophobic and anti-corrosive silane-grafted ZnO/bio-based polyurethane bilayer coating

Superhydrophobic polymer coatings are receiving special attention for industrial applications due to their multifunctionality behaviour. The advancement in nanotechnology has made it easier to design and fabricate nano-textured superhydrophobic coating on metal surfaces, even though adhesion and durability still remain a challenge. Therefore, the present study focuses on a novel bilayer coating approach for fabricating thermally stable, abrasion tolerant, multi-functional, superhydrophobic surface coating through the chemical bonding at the interface of hydroxy terminated polydimethylsiloxane modified cardanol-based polyurethane and silane grafted ZnO nanoparticles. The silane grafting to the ZnO surface has been confirmed by FT-IR, EDX, and XPS analysis. In addition, the change in crystallinity of unmodified and modified ZnO-based HTPDMS-CPU have been studied using XRD analysis. The superhydrophobic surface coating showed a high contact angle of 151° and contact angle hysteresis of 7° which got reduced after 10 cycles of abrasion to 133° and 12°, respectively. The silane groups at the surface allow ZnO to disperse uniformly and get exposed through the polymer coating while forming the micro/nano scale morphology. Furthermore, the anticorrosion parameters of the superhydrophobic bilayer coating showed corrosion current density (Icorr) value of order 10−9 (A.cm2) and corrosion potential (Ecorr) value of −0.351 (V) with inhibition efficiency (ƞ) of 99.5 % on mild steel. Thus, the superhydrophobicity, along with the excellent anticorrosion properties of this bilayer coating with a strong interface, chemical resistance and thermal stability elaborates its applicability in various fields.

Comparison of welding temperature fields, residual stress distributions and deformations of Gas Tungsten Arc (GTA) and ultrasonic–wave–assisted gas tungsten pulsed arc (U–GTPA) welded DP780 steel joints

Considering the excellent anti-corrosion property in chlorinated mediums and comprehensive mechanical properties of dual phase steel, this kind of steel plate will be widely used in the future. However, when ordinary welding methods are used to weld these steel sheets, large deformation usually occurs during local heating due to the lower stiffness of sheet joints. Based on a thermo-elastic-plastic Finite Element Analysis (FEA) method, considering both material non-linearity and geometric non-linearity, the temperature field and deformation of DP780 steel thin-plate welded joints using Gas Tungsten Arc (GTA) welding and Ultrasonic-wave-assisted Gas Tungsten Pulsed Arc (U-GTPA) welding is simulated. Through the combination of experiment and numerical simulation, the difference in the simulation process for the weld deformation of sheet joints caused by GTA welding with and without acoustic-controlled arc is clarified. In particular, the effects of acoustic-controlled arc and external confining positions on the weld deformation, and residual stress distribution of duplex phase steel joints welded by two welding methods are compared. The research results indicate that the welding heat source of U-GTPA has a smaller acting range on the workpiece and a higher peak temperature (up about 200 °C) than that of GTA. Replacing the traditional GTA with U-GTPA can reduce weld deformation, the maximum buckling deformation of welded sheet is only 4.2 mm and the rate of deformation is reduced by 60%. The numerical simulation confirmed that the high longitudinal tensile stress ranges in U-GTPA-welded joints are narrower than that in GTA-welded joints, but the maximum longitudinal residual stress generated by U-GTPA welding is greater than that generated by GTA welding. Furthermore, the stress distribution in the fusion zone and its surroundings, as well as the out-of-plane deformation of the steel sheet can be further controlled by optimizing the confining positions. The selection of the appropriate restraint positions is also an important factor to the optimization of the U-GTPA welding process.

Bio-inspired self-healing MXene/polyurethane coating with superior active/passive anticorrosion performance for Mg alloy

The presence of micropores/cracks and the poor self-healing performance cause the organic coating to degrade its protective ability during long-term corrosion. In this work, a bio-inspired anticorrosion coating has been successfully fabricated on Mg alloy, which exhibits superior active/passive corrosion protection and self-healing performance. The polyurethane (PU) with synergistic effect derived from disulfide bond and hydrogen bond can self-repair at ambient temperature. The methionine functionalized Ti3C2 MXene (f-MXene) can form hydrogen bonds with self-healing PU matrix and remarkably improve the active/passive anticorrosion properties, which can be ascribed to the corrosion inhibition and labyrinth effect. Based on the electrochemical tests, the f-MXene doped PU (f-MXene@PU) coating displays excellent anticorrosion performance with an ultra-low current density value of 5.107 × 10-11 A cm−2. Besides, the f-MXene@PU coating possesses a remarkable anticorrosion self-healing efficiency of 140 %, as compared to the as-reported traditional intrinsic self-healing polymers with a maximum repair efficiency of 100 %. Combining with the triple effects of active (inhibiting effect) and passive (barrier performance) anticorrosion and self-healing functions, it can provide a green and facile synthesis strategy for constructing self-healing coating with the excellent anticorrosion properties.

Enhanced Anticorrosion and Antifouling Properties of Lubricant‐Infused Pyramidal Polydimethylsiloxane Coating

AbstractAlthough slippery liquid‐infused porous surfaces (SLIPSs) have been extensively studied for anticorrosion and antifouling applications, their durability and stability restrict their practicality. Herein, a technique is presented for fabricating SLIPS with dual‐protection. First, a polydimethylsiloxane (PDMS) coating with a pyramidal morphology is fabricated through mold‐based lithographic techniques. The mold is prepared by applying a texturing process to a monocrystalline silicon wafer of the type used to produce solar cells. Once infused with lubricant, the SLIPS is prepared and has a water‐contact angle of 112°, on an inclined surface, water droplets slide easily off its surface. Due to the excellent chemical stability and low superficiality of the lubricant layer, the SLIPS offers excellent antifouling and anticorrosion properties. In a static marine environment, the SLIPS has an extremely low coverage fraction of algae. After being immersed in a 3.5% NaCl solution for 400 days, |Z|0.01 Hz ≈ 1011 Ω, and the phase angle at high frequency is approximately −90°. SLIPSs based on the PDMS coating provide dual protection (anticorrosion and antifouling), showing that this design approach produces SLIPSs with excellent potential for applications in marine environments.

Mesh membranes coated with zirconium metal-organic framework nanosheets of optimized morphology for oil-water separation

Fabrication of mesh membranes coated with metal-organic frameworks (MOFs) of optimized surface properties (e.g., water wettability) is highly desired for efficient oil-water separation. We herein report the synthesis of one type of 2D Zr-MOF nanosheets, i.e., NUS-8-NH2, of desired water wettability by morphological modulation. In addition, we provide a molecular understanding of the morphology-dependent wetting behavior by mesoscopic simulations. The stainless steel mesh membranes coated with vertically grown NUS-8-NH2 nanosheets demonstrate excellent oil-water separation performance with no noticeable performance change after 50 times of continuous separation operations. Moreover, the mesh membranes exhibit excellent anti-corrosive properties under aqueous solutions of different pH values (pH = 1.1–11.1) and emulsified oil owing to the high chemical stability of the NUS-8-NH2 coating. Accordingly, these results indicate the potential of NUS-8-NH2 for practical oil-water separation.

Fabrication of Encapsulated Gemini Surfactants

(1) Background: Encapsulation of surfactants is an innovative approach that allows not only protection of the active substance, but also its controlled and gradual release. This is primarily used to protect metallic surfaces against corrosion or to create biologically active surfaces. Gemini surfactants are known for their excellent anticorrosion, antimicrobial and surface properties; (2) Methods: In this study, we present an efficient methods of preparation of encapsulated gemini surfactants in form of alginate and gelatin capsules; (3) Results: The analysis of infrared spectra and images of the scanning electron microscope confirm the effectiveness of encapsulation; (4) Conclusions: Gemini surfactants in encapsulated form are promising candidates for corrosion inhibitors and antimicrobials with the possibility of protecting the active substance against environmental factors and the possibility of controlled outflow.

Multifunctional Nd2O3/CNFs Composite for Microwave Absorption and Anti-Corrosion Applications

To improve the limitations of traditional microwave absorbing materials (MAMs), such as high density and narrow absorption bandwidth, neodymium oxide/carbon nanofiber (Nd2O3/CNF) composites were successfully prepared by electrospinning technology combined with a high-temperature carbonization process. The three-dimensional network structure of CNFs provides a path for conducting electromagnetic waves, and its porous structure also increases the multiple reflections of electromagnetic waves in the composite fibers, which significantly attenuates the energy of electromagnetic waves. Additionally rare-earth elements have a unique electronic arrangement on the 4f electron layer. The addition of Nd2O3 can turn the dielectric constant of Nd2O3/CNF and optimize the impedance matching. Also, Nd2O3 nanoparticles (Nd2O3–NPs) resulted in numerous of heterojunction surfaces and introduced the magnetic loss mechanism. Under the combined action of the double loss mechanism, the minimum reflection loss of Nd2O3/CNF composite fiber is −66.7 dB at 9.36 GHz, and the effective absorption bandwidth is 4.4 GHz (7.68–12.08 GHz). The radar cross section simulation results also prove that the composite fibers exhibit strong consumption of electromagnetic waves. Additionally, the excellent flexibility and anticorrosion properties of the composite fibers make them satisfy the multifunctional requirements of MAMs.

A novel self-healing and removable hexagonal boron nitride/epoxy coating with excellent anti-corrosive property based on Diels-Alder reaction

The coatings which are able to protect the metal from being corroded by the medium in their service life while are easy to be removed when the regular maintenances and refurbishment of the coatings are carried out are in high demand. However, the relevant researches are few. In this article, a novel hexagonal boron nitride/epoxy anti-corrosive coating with self-healing, removable and recycled abilities were designed. These coatings which were totally dynamic cross-linked were synthesized by the Diels-Alder reaction between a modified hexagonal boron nitride with maleimide functional groups and epoxy containing both furan and epoxide functional groups. The structures of the epoxy composites were fully characterized. Their thermal properties, self-healing abilities, and removeable properties were also explored. The systematic study on the anti-corrosive properties of the coatings was carried out. An inhibition efficiency of 97.2 % could be realized by the sample of m-hBN-OH/epoxy98–2, in which 2 % of the cross-linking degree was provided by the functional hBN fillers. All the research results revealed that this novel coating could serve as the long durable anti-corrosive material in its service life while was easy to be removed when the regular refurbishment was conducted.

Preparation, Corrosion Resistance, and Electrochemical Properties of MnO2/TiO2 Coating on Porous Titanium

In this work, MnO2/TiO2 coating on metallic porous titanium was prepared through a hydrothermal-based chemical method, followed by a chemical precipitation reaction of KMnO4 and MnSO4 aqueous solutions. The surface of the MnO2/TiO2/Ti was uniform and compact, with a high load capacity. The corrosion resistance and electrochemical properties of the MnO2/TiO2/Ti coating were investigated in comparison with those of pure Ti and TiO2 coatings. Cyclic voltammetry and constant current charge–discharge measurements showed that the MnO2/TiO2/Ti electrode presented good electrochemical performance. The MnO2/TiO2/Ti electrode had the highest capacitor performance compared to the other electrodes, and the nano-MnO2 coating significantly decreased the corrosion current densities. The nano-MnO2 coating exhibited excellent anti-corrosion properties at room temperature and better capacitance performance compared with pure Ti and TiO2 coatings. After surface modification, TiO2/Ti-coated MnO2 had better electrochemical behavior and significantly improved corrosion resistance than the TiO2/Ti nanocomposites. Its specific capacitance reached 314 F/g, which was 3.5 times that of the TiO2/Ti electrode material.

Copper corrosion inhibition in nitric acid solution by 2-(1,3-dihydrobenzimidazol-2-ylidene) -3-oxo-3-(pyridin-3-yl) propanenitrile: Gravimetric, Quantum chemical and QSPR studies

The metal corrosion threat in the metallurgical industry is becoming increasingly important. So in this work, the inhibition properties of 2-(1,3-dihydrobenzimidazol-2-ylidene)-3-oxo-3-(pyridin-3-yl) propanenitrile for copper corrosion in 1 M nitric acid medium were evaluated by mass loss technique, density functional theory (DFT) and quantitative structure-property relationship (QSPR) model. The results show that this compound was excellent anticorrosive properties with a maximum inhibition efficiency of 89.39 % for a concentration of 0.2 mM at 323 K. The inhibition efficiency increases with increasing temperature and inhibitor concentration. Adsorption isotherms reported that the molecule adsorbs on copper surface according to Langmuir isotherm. Thermodynamic adsorption and activation parameters were determined and analyzed. They revealed spontaneous adsorption and a strong interaction between the molecule and copper surface. DFT calculations at the B3LYP level with 6-31G(d,p) and 6-311G(d,p) basis set permitted to explain the electronic exchanges between molecule and copper, thus justifying the experimentally obtained inhibition efficiency values. A local reactivity study of molecules indicated that N (29) and C (7) atoms are the likely sites for nucleophilic and electrophilic attacks, respectively. In addition, QSPR model was used to correlate experimental inhibition efficiency with the descriptor parameters of the studied molecule, and it is found that the calculated inhibition efficiencies are close to experimental inhibition efficiencies. Finally, this study showed a good correlation between theoretical and experimental data.