Corrosion Inhibition Research Articles

Insight into the Anti-Corrosion Mechanism of Halogen Anions in Bisimidazoline Derivatives as Corrosion Inhibitor for Q235 Steel in 1.0 mol/L HCl

Insight into the Anti-Corrosion Mechanism of Halogen Anions in Bisimidazoline Derivatives as Corrosion Inhibitor for Q235 Steel in 1.0 mol/L HCl

Experimental and Computational Investigation of Salicylhydroxamic Acid as a Corrosion Inhibitor for Copper in Alkaline Solutions

Inhibitors, as indispensable components in chemical mechanical polishing (CMP) slurries, have a significant impact on inhibiting copper (Cu) corrosion and enhancing post-polishing surface quality. However, one of the major challenges in CMP lies in unraveling the microscopic corrosion inhibition mechanism of Cu. This work focuses on investigating the impact of an inhibitor, salicylhydroxamic acid (SHA), on the static etching rate (SER), electrochemical parameters, and surface morphology of Cu. The experimental findings demonstrate that SHA significantly decreases the SER and corrosion current density of Cu, while notably improving the Cu surface quality. The corrosion inhibition mechanisms of SHA on Cu are revealed through adsorption isotherm models, contact angle analysis, electrochemical impedance spectroscopy, and computational chemistry method. The benzene ring, oxime group, and O1 atom of SHA exhibit significant chemical reactivity, facilitating the preferential adsorption of SHA on Cu in a parallel orientation, thereby forming a hydrophobic protective film on the Cu surface. This process hinders the interaction between corrosive solutions and Cu, therefore SHA exhibits excellent corrosion inhibition performance on Cu. These findings hold great importance in gaining a deeper comprehension of the corrosion inhibition process of Cu, and provide guidance for designing more efficient inhibitors.

Corrosion resistance and antibacterial activity of 2-mercaptobenzothiazole for 7B04 aluminium alloy in 3.5%NaCl solution

In this paper, the inhibition effect of 2-mercaptobenzothiazole (MBT) on microorganisms in the fuel system and corrosion inhibition of 7B04 aluminum alloy are studied, and the mechanism is discussed. The antibacterial activity of MBT is studied by microbial experiments. The agar diffusion test demonstrates the significant antibacterial efficacy of MBT against Lysinibacillus sphaericus (L. sphaericus) and Acinetobacter lwoffii (A. lwoffii) strains isolated from aircraft fuel systems, and the bacteriostatic effect on L. sphaericus is better. Electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization curve (PDP) results show that MBT inhibits the corrosion of 7B04 aluminum alloy by forming a protective film on the aluminum alloy surface and inhibiting the cathode reaction. In this study, the most effective corrosion inhibition concentration of MBT is 200 mg∙L−1, with a maximum corrosion inhibition rate of 99.27%. Langmuir adsorption isotherm results further indicate that MBT acts on the aluminum alloy surface by physical adsorption and chemical adsorption. The scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS) results confirm that MBT form a protective adsorption film on the aluminum alloy surface, which effectively shield the corrosive media on the surface. Furthermore, density functional theory (DFT), Monte Carlo simulation (MC), and molecular dynamics simulation (MD) are employed to identify the active sites of MBT as N and S atoms and to demonstrate that MBT adsorb onto the aluminum alloy surface in a horizontal orientation.

UTILIZATION OF ARECA NUT AS A CORROSION INHIBITOR AND ECOPRINT FABRIC MATERIAL BY THE SUKAKARYA VILLAGE WOMEN'S FARMING GROUP, MUSI RAWAS REGENCY, SOUTH SUMATRA

PT Pertamina EP Pendopo Field, within the GEMILANG (Movement for Women to Preserve Nature through Areca Nut Conservation) program, has successfully empowered the women of Sukakarya Village by promoting the cultivation and utilization of the abundant areca nut trees in the area. As beneficiaries of the GEMILANG program, the Melati Women's Farming Group (KWT Melati) has successfully produced health products from areca nuts, such as ginger areca nut tonic (bandrek) and areca nut juice. Since the program's inception in 2020, KWT Melati has become more productive, engaging in vegetable cultivation and organic fertilizer production using areca nut waste. As the program has grown, GEMILANG has become increasingly inclusive, involving more women from Sukakarya Village. New initiatives under GEMILANG now include the development of areca nuts as a corrosion inhibitor for the industrial sector, using areca nut waste in fabric production through eco-printing techniques, and exporting areca nuts.

Performance of Acetone Extract of Anthocleista grandiflora as a Potential Bioinhibitor on Corrosion Behavior of Carbon Steel in Seawater Environment

In this study, we evaluated the potential of Anthocleista grandiflora leaf (AGL) plant extract as an environmentally friendly and cost-effective corrosion inhibitor for carbon steel in seawater. We employed various experimental methods, including gravimetric analysis, potentiodynamic polarization, electrochemical impedance spectroscopy, scanning electron microscopy (SEM) and Fourier transform infrared spectrophotometry (FTIR). Our findings indicate that increasing the concentrations of the AGL extract results in higher charge transfer resistance (Rct ) and reduced double-layer capacitance (Cdl ), suggesting the effective adsorption of AGL extract on the surface of carbon steel. The inhibition efficiencies were notably high, 98.7%, 92.40%, and 90.7% determined with gravimetric analysis, potentiodynamic polarization, and electrochemical impedance spectroscopy, respectively. Polarization analysis revealed that the AGL extract acted as a mixed-type inhibitor. Moreover, the results obtained from different techniques exhibited a consistent agreement. The SEM images revealed that the surface layer formed by the AGL extract on the mild steel surface further devoids the surface from pitting as the extract concentration increases. Comparative analysis with similar bio-based inhibitors suggested that the tested AGL extract holds a significant promise as a corrosion inhibitor for carbon steel in seawater. Therefore, our findings support the recommendation of utilizing this AGL extract as an effective anti-corrosion agent in marine industries, owing to its green, low-cost, and efficient characteristics.

In Situ PANI Encapsulation of Zinc Powder Enhancing the Corrosion Resistance of Zinc-Rich Epoxy Coatings

An approach to encapsulate zinc powder by in situ polymerization of aniline (PANI@Zn) is developed for Zn-rich epoxy coatings (ZRCs). With the application of PANI@Zn composites in the ZRCs, the encapsulated zinc particles are not activated due to the corrosion inhibition of PANI at the early stage of immersion, and physical shielding being mainly responsible for the protection of the steel substrate. At the stage of cathodic protection, the consumption of zinc powder is relatively uniform from the outer layer to the inner layer of the coating PANI@Zn coating, and the utilization rate of zinc powder is higher than that in the coating incorporated by the raw zinc powder. The required amount of zinc powder for achieving the same protective effect as the case of the raw zinc powder is reduced by ca. 20% after the application of the PANI@Zn composites.

Optimization, molecular dynamics and quantum parameters simulations of Zingiber officinale rhizome as a green corrosion inhibitor

This study combines experimental and theoretical approaches to investigate ginger root extract (GRE) as an eco-friendly corrosion inhibitor for mild steel in acidic environments at temperatures ranging from 303 to 333 K. Experimental techniques, including weight loss measurements, were used to assess the inhibiting performance and adsorption behavior of GRE, while GC-MS, FT-IR, and UV–visible spectrophotometric methods provided further characterization. Results indicated that the inhibition efficiency of GRE increased with higher concentrations and decreased with temperature, highlighting its potential to effectively prevent corrosion in H2SO4 medium. GC-MS analysis identified four major phenolic compounds—6-gingerol, 6-isoshogaol, zingerone, and vanillyl glycol—and two secondary metabolites, α-Farnesene and β-Bisabolene. Among these, 6-gingerol, the most active and abundant constituent, was selected for computational studies. Optimal corrosion inhibition of 81.3 % was achieved at 303 K with a GRE concentration of 10 g/L for 1 h. Thermodynamic activation parameters suggested a temperature-dependent process, and alignment with the Langmuir isotherm indicated a physical adsorption mechanism. Quantum chemical calculations for 6-gingerol revealed highest occupied molecular orbital energy (EHOMO) and lowest unoccupied molecular orbital energy (ELUMO) values of -6.286 eV and -0.366 eV, respectively, in its protonated state, and -8.338 eV and -0.247 eV, respectively, in its neutral state. Molecular simulations showed a binding affinity of -4.736 kJ/mol between 6-gingerol and the steel surface, supporting the experimental findings and underscoring the potential of GRE as an effective corrosion inhibitor.

Experimental and theoretical study of two Salen-type Schiff bases: green synthesis, characterization, corrosion inhibition efficiency, and biological activity

As eco-friendly corrosion inhibitors, antioxidants, and antibacterial agents, this study assesses 1,3-bis(2-hydroxybenzylidene) thiourea (B1) and 1,3-bis(2-hydroxybenzylidene) urea (B2), two new Schiff bases, on their performance in these areas. We successfully synthesized these Schiff bases in just 15 minutes using an environmentally friendly approach, and the yield was rather good, ranging from 69.8% to 87.53%. When compared to B2, B1 showed more effective corrosion inhibition and better antioxidant activity. Both chemicals were highly effective against microbes, while B1 was particularly effective against Aspergillus. B. We measured the weight loss to examine the corrosion inhibition impact of XC48 carbon steel in 1M HCl. The findings revealed that at the ideal concentration of 5.10–4 M, the estimated IE% of the Schiff bases was 63.8% for B2 and 87.28% for B1. This study employed the Langmuir isotherm model to determine a number of thermodynamic and kinetic characteristics, all of which pointed to a physical adsorbed state. Promising electrical characteristics and robust adsorption on metal surfaces for B1 were corroborated by theoretical investigations employing density functional theory (DFT) and molecular dynamics (MD) simulations. Both the theoretical and practical aspects align with one another.

Sodium salt of dodecyl benzene sulphonic acid as an effective corrosion inhibition for different heat-treated steel in sulphuric acid medium

Abstract The purpose of this work is to use electrochemical and gravimetric techniques to investigate the inhibition of DBSS on the corrosion of heat-treated dual-phase AISI 1040 steel in a 0.5 M sulphuric acid solution at 35 °C. The corrosion studies are performed by potentiodynamic polarization study (PDP), electrochemical impedance study (EIS), and gravimetric method. To confirm the inhibition surface characterization like x-ray diffraction technique (XRD) analysis, scanning electron microscopy (SEM), and EDS analysis are performed. Depending on the phase change of metals due to heat treatment, the corrosion inhibition of the heat-treated metal increased when it was exposed to 0.5 M H2SO4 at 35 °C in the presence of dodecyl benzene sulphonic acid sodium salt (DBSS) inhibitor. The highest inhibition efficiency of 63%, 82%, 87%, 43%, and 63% was obtained for AISI 1040 steel at heat treatment conditions of Normalized, Quenched at 700 °C, Quenched at 750 °C, Quenched at 790 °C and Quenched at 900 °C respectively. In the gravimetric and electrochemical study, the IE increases with the increase with the concentration of DBSS unto 75% from gravimetric analysis and 87% from PDP analysis for Quenched at 750 °C and 790 °C respectively. The metal protection is achieved by heat treatment process as well as by using DBSS as inhibitor. Corrosion inhibition on the metal’s surface was confirmed by SEM and XRD. In addition, the adsorption of DBSS on the anodic and cathodic sites of the metal surface was well explained.

Experimental and Quantum Chemical Studies of a Green Corrosion Inhibitor for Mild Steel in Acidic Chloride Solution

AbstractA green corrosion inhibitor was prepared from the bio‐based platform compound 5‐hydroxymethylfurfural through a green synthetic route, which avoid the use of toxic reagent. The inhibition performance and mechanism of this compound for the corrosion of mild steel in 0.1 M HCl was investigated by using the weight loss experiments, polarization measurements, EIS measurements and quantum chemical calculations. The corrosion inhibition efficiency by weight loss measurement (ηWLM%) of this inhibitor can reach up to 90.3 % at 303 K with 1.2 mM concentration. Moreover, the electrochemical experiments revealed that this corrosion inhibitor acts as a mixed‐type inhibitor. Thermodynamic studies gave the values of the standard Gibbs free energy , fall within the range of −20 kJ/mol to −40 kJ/mol, suggested the adsorption of this compound is a spontaneous process involving both physisorption and chemisorption. In addition, quantum chemical calculations were conducted to further validate the formation of an effective absorption layer by this inhibitor on metal surfaces, which showed that the electron density iso‐surfaces of HOMO was mainly distributed on chloride ions, while LUMO tended to be distributed on furan rings and aldehyde groups. Besides, the other quantum chemical parameters of this inhibitor were also calculated to explore the molecular activity, such as, the molecular volume (ν, 333.105 Å), global hardness (η, 4.706 eV), global softness (σ, 0.2125 eV), electronegativity (χ, 4.93 eV), dipolemoment (μ, 13.1429 D) and vertical ionization energy (VIE, 7.2646 eV).

Alkylphenyl-substituted imidazolines as corrosion inhibitors: experimental and DFT study

A series of steel corrosion inhibitors based on poly(alkyl-phenyl)-2-imidazolines was synthesized from available reagents. Electronic parameters that influence binding to a metal surface have been determined, and the influence of substituents on the geometry of binding to the surface has been studied. The resulting compounds have a degree of protection of steel in hydrochloric acid solutions in individual form above 98% at 60 °C and in a mixture with urotropine more than 99% at 95 °C.

Synergistic anti-corrosion and anti-wear of epoxy coating functionalized with inhibitor-loaded graphene oxide nanoribbons

The synergy between corrosion protection and wear resistance is an effective strategy for the development of multifunctional coating to withstand complex working conditions. This study reports an epoxy resin coating filled with benzotriazole loaded metal-organic frameworks (BTA-MOFs) functionalized graphene oxide nanoribbons (GONR) that exhibit active anti-corrosion, act as a barrier to corrosive ion, and enhance wear resistance. The GONR@BTA-MOFs composite is synthesized through chemically etching multi-walled carbon nanotubes and subsequent electrostatic self-assembly corrosion inhibitors loaded MOFs onto the GONR. The composite demonstrates improved compatibility with epoxy resins compared to carbon nanotubes. The anti-corrosion performance of the composite coating is investigated using electrochemical impedance spectroscopy. After immersing in a 3.5 wt.% NaCl solution for 25 d, the alternating current impedance of the composite coating is three orders of magnitude higher than that of pure epoxy resin. Simultaneously, the controlled release of the corrosion inhibitor retards the deterioration of the coating after localized damage occurrence, which functions as active corrosion protection. The GONR@BTA-MOFs/EP composite coating exhibits the highest corrosion potential of -0.188 V and the lowest corrosion current of 3.162 × 10−9 A cm−2) in the Tafel test. Tribological studies reveal a reduction in the friction coefficient from 0.62 to 0.08 after incorporating GONR@BTA-MOFs in the coating, with the wear volume being seven times lower than that of pure epoxy resin. The excellent lubrication effect of the nanomaterials reduces the coefficient of friction of the coating, thereby improving the abrasion resistance of the coating. The synergy between the self-lubrication of the two-dimensional layered fillers and the corrosion resistance of the smart inhibitor containers suggests a promising strategy for enhancing the performance of epoxy resins under complex working conditions.

Corrosion of 316 SS in chloride molten salt for thermal energy storage: Inhibitory effects of Al powder

Abstract MgCl2-KCl-NaCl is regarded as one of the most prospective high-temperature thermal energy storage mediums and heat transfer fluids (HTF) for 3rd generation concentrated solar power (CSP) systems. However, high corrosion to alloys limits its application. In this paper, corrosion tests were conducted on 316 SS, in MgCl2-KCl-NaCl at 800°C with different content (0 wt.%,1 wt.%, and 10 wt.%) of Al powder addition as a corrosion inhibitor. The impact of Al powder was assessed through electrochemical methods, specifically impedance spectroscopy (EIS) and potentiodynamic polarization (PDP). Following corrosion tests, the morphologies and phase compositions of 316 SS were determined by using scanning electron microscopy with energy dispersive spectroscopy (SEM/EDS) and X-ray diffraction (XRD). The addition of Al powder can significantly reduce the corrosion current density of 316 SS in MgCl2-KCl-NaCl at 800°C, which was 183.29 times higher than that with 10 wt.% without Al addition. Al and the degree increased with increasing content of Al. With the addition of 1 wt.% Al, the thickness of the diffusion layer is significantly reduced, which was 54.6 μm (100 h), 275.1 μm (200 h), 370.4 μm (300 h), and 500 μm (400 h), respectively. When the addition of Al reaches up to 10 wt.%, the inwards diffusion of Al caused the formation of Al enriched layer, which was identified as the FeAl phase, on the surface of 316 SS during the high-temperature corrosion processes. The thickness of the Al enriched layer was associated with the diffusion time of Al, and its depth was 40.4 μm (100 h), 45.3 μm (200 h), 103.5 μm (300 h), and 139.5 μm (400 h).

Corrosion inhibition of AZ31 magnesium alloy in 3.5% NaCl by green corrosion inhibitor: maleic hydrazide derivative

A novel maleic hydrazide derivative containing multiple active groups (NOMAM) has been synthetized and characterized. Electrochemical tests revealed that it can provide effective protection for AZ31 magnesium alloys in 3.5% NaCl. The best inhibition was achieved at 0.2 g·L−1. The observation results of the surface morphology also confirmed its excellent corrosion inhibition performance. Density functional theory (DFT) calculations and molecular dynamics simulations (MDS) revealed that maleic hydrazide derivative molecules adsorb onto magnesium alloy surfaces via a combination of physisorption and chemisorption with heteroatoms as active sites. The complexes formed by derivative molecules with Mg2+, together with the deposited Mg(OH)2, form protective barriers at the interface. The synthesized derivative has many advantages, such as low cost, simple processing and low toxicity. This study can contribute to the search for green corrosion inhibitors for magnesium alloys.

Exploration on the corrosion inhibition performance of Salvia miltiorrhiza extract as a green corrosion inhibitor for Q235 steel in HCl environment

Salvia Miltiorrhiza, extensively distributed and commonly employed as a traditional Chinese medicinal herb, has garnered significant attention. In this study, the Salvia Miltiorrhiza extract (SME) was prepared by one-step water extraction method, and was firstly used as a novel corrosion inhibitor for Q235 steel in 1 mol/L HCl solution. As identified via liquid chromatography-mass spectrometry, the findings reveal that Salvianic acid A, tanshinone II A, danshenxinkun D, dihydrotanshinone, and methylene tanshinquinone are the primary constituents of SME. The optimum corrosion inhibition efficiency reached 92.8 % at 200 mg/L and maintained at 90.4 % after 72 h. Based on in-situ scanning vibration electrode technology (SVET) monitoring, the adsorption of inhibitor molecules on metal surface greatly retarded the propagation of localized corrosion. AFM examination of the corroded surface reveals that the samples supplemented with SME exhibit a smoother surface compared to the blank group. The force curve graph for the SME-added group demonstrates a more evenly distributed point array and an elevated average adhesion force, indicating that the addition of SME improves the corrosion resistance of the metal surface. XPS characterization illustrated that SME interacted with iron ions to form insoluble precipitate. This work investigated the application of SME as an eco-friendly corrosion inhibitor for carbon steel in acidic medium, providing a new approach for the high value-added utilization of Salvia Milliorrhiza.

Strain effects on corrosion inhibition in stress corrosion of tubing steel

In this investigation, we explored the corrosion inhibition mechanism of an imidazoline quaternary ammonium salt (IQA) on J55 steel in simulated annulus environment through a series of experiments, including electrochemical testing, stress corrosion immersion experiments, and hydrogen permeation testing. Our findings reveal that IQA functions as a mixed-type inhibitor, exerting its inhibitory action through chemical adsorption. Notably, it exhibits a stronger inhibitory effect on the anodic dissolution reaction compared to the cathodic hydrogen evolution reaction. Despite the minor influence of tensile plastic strain on the average inhibition efficiency, it notably exacerbates pitting and initiates stress corrosion cracking. This underscores the limitation of average inhibition efficiency in accurately assessing IQA's efficacy against stress corrosion. Additionally, hydrogen permeation experiments and electrochemical testing demonstrate that plastic strain diminishes IQA's inhibitory effect on the cathodic hydrogen evolution reaction, facilitating hydrogen diffusion into the steel substrate and thereby exacerbating stress corrosion in J55 steel. Consequently, at low IQA inhibitor concentrations (as in this study, 12.5 mg L−1), despite high average inhibition efficiency, it proves ineffective in mitigating stress corrosion.

Extraordinary Corrosion Inhibition of Potassium Stannate and Riboflavin Hybrid Additive on the Al Alloy Anode of Alkaline Al‐Air Batteries

AbstractAl‐air batteries (AABs) are regarded as a promising future alternative energy source due to their supposedly high energy density. The corrosion of AABs resulting from the hydrogen evolution corrosion and self‐corrosion occurring during their use in alkaline solutions represented a significant obstacle to their development, considerably limiting their commercialization. In this study, we examined the corrosion inhibition efficiency of the hybrid anticorrosive agent composed of potassium stannate (K2SO3) and riboflavin (Rib) when used as an addition in the electrolyte of an alkaline AAB. The experimental results demonstrated that the incorporation of the hybrid corrosion inhibitor leads to an anticorrosion inhibition efficiency of 70.2%, an increase in the discharge specific capacity, and specific energy of the entire battery from 913 mAh g−1 and 1023 Wh kg−1 to 2128 mAh g−1 and 2511 Wh kg−1, respectively. The adsorption behavior of the additives on the surface of the Al alloy was studied using surface characterization techniques such as scanning electron microscopy (SEM), energy‐dispersive X‐ray spectroscopy (EDS), atomic force microscopy (AFM), and X‐ray photoelectron spectroscopy (XPS). It revealed that the incorporation of the hybrid additive leads to the formation of a dense and uniform protective layer on the surface of the Al anode during the discharge process. This film effectively prevents direct contact between the alkaline electrolyte and the Al surface, drastically reducing the formation of possible hydrogen interactions between the electrolyte and the anode. Consequently, the hydrogen evolution reaction (HER) is efficiently inhibited, and the overall performance of the AAB is improved. Thus, this electrolyte regulation strategy presents a novel approach to studying high‐efficiency alkaline AABs.

Investigation of Rosemary Oil as Environmentally Friendly Corrosion Inhibitor of Aluminum Alloy

The inhibitory effect of Rosemary oil on the corrosion of aluminum alloy EN AW-2011 in 1M H2SO4 solution was studied by weight loss and electrochemical methods such as open circuit potential (OCP), linear sweep voltammetry (LSV) and linear polarization resistance (LPR). The inhibition efficiency increases with increasing the concentration and shows maximum inhibition efficiency (70.7 %) at optimum concentration (0.05 g.L-1). The linear polarization resistance measurements show that the presence of Rosemary oil in 1M H2SO4 solution influences polarization resistance increasing and corrosion current decreasing. The voltammetric curve shows that Rosemary oil reduces the anodic process. Open circuit potential results confirmed that organic compounds present in Rosemary oil can form a protective layer on aluminum surfaces. The inhibitive effect was probably caused by the adsorption of organic compounds such as 1,8-cineole, α-pinene, borneol, limonene, and myrcene on aluminum surfaces which are non-toxic and environmentally friendly. This study showed that the essential oil of Rosemary could be used as an environmentally friendly inhibitor of the corrosion of alloy EN AW-2011 in an acidic medium.

Corrosion Resistance Improvement of Mild Steel

Abstract Corrosion’s devastating consequences have become a big issue all over the world. One of the corrosion damage aspects are related to decontamination solutions which are essential for rapid degradation of toxic agents. The decontamination solutions should be non-corrosive to avoid deterioration of steel container. Decontamination solutions comprising have high chlorinating activity so they have a corrosive effect on mild which are used in fabrication of storage tanks. In this case, using inhibitors is one of the most effective strategies to limit the rate of corrosion. This work describes the effect of different compounds; (zinc chromate, cinnamaldehyde, sodium tripolyphosphate, zinc ortho-phosphate, ammonium molybdate and thiourea) on the rate of corrosion of mild steel within dichloroisocyanuric acid decontamination solution. Meanwhile, these inhibitors should not affect active chlorine content which is responsible for the decontamination process. By using kelthoff and AquaChec® methods for measuring active chlorine, it was found that only zinc chromate passed the tests. For measuring electrochemical behaviour of mild steel in decontamination solutions, different techniques were used. Zinc chromate inhibition on mild steel in a 0.5% dichloroisocyanuric acid solution at different temperatures (298–313 K) were studied utilising electrochemical impedance spectroscopy, weight loss, and potentiodynamic polarisation. The results reveal that zinc chromate is an excellent mild steel corrosion inhibitor in dichloroisocyanuric acid, with an inhibition efficacy of 96% at a concentration of 0.005 M. Finally, surface morphology of mild was also investigated using SEM.

Influence of B, Si, Ge, and As impurities on the electronic properties of graphene quantum dot: A density functional theory study

The electronic features of chemically functionalized graphene quantum dots (GQDs) are investigated using density functional theory (DFT). The fabrication of nanoscale devices needs to enhance- the electronic performance of customized GQDs, which is crucial in many applications. GQDs can be used as a model with the molecule C24H12. We investigated the effects of adding metalloid impurities) boron B, silicon Si, germanium Ge, and arsenic As) on the structure and electronic properties of the dots at the B3LYP/6–31 level using the Gaussian 09 program package. The obtained results show efficient adding impurities B, Si, Ge, and As on the structure and electronic properties of GQDs, where it is noted that the energy gap change with -3.085, -12.340, -13.907, and -66.846 %, respectively.These results not only advance our knowledge of the mechanisms behind chemical doping, which may change the electronic features of quantum dots, but they also provide support for the development of nanodevices that have better electronic performance. As observed with As/GQD, it is anticipated that this system, which has the lowest possible chemical hardness values, will function as an effective corrosion inhibitor.