Graphene-based Nanostructures Research Articles

Polarization-dependent near-field coupling and far-field harmonic modulation in a graphene-based plasmonic nanostructure

The interplay between light and matter has fostered innovative research in surface plasmons, specifically in graphene, due to its tunable Fermi energy and reduced losses in the infrared and terahertz spectra. This study explores the anisotropic coupling of nonlocalized surface plasmons in graphene with localized magnetic polaritons (MP) in a silicon carbide (SiC) array. By adjusting graphene’s Fermi energy and polarization angle, we successfully achieved hybrid coupling, giving rise to three clearly distinguishable hybridized states. Using the coupled oscillator model as a framework, we conducted an analysis of the intricate multimode coupling and accurately ascertained the weighting efficiencies of the individual modes comprising the hybrids. By integrating the design principles of space-time coding metasurfaces, we successfully broadened the scope of the application, extending its reach from the near-field to the far-field. These novel discoveries pave new paths for advancements in thermal emitters, photonic systems, energy conversion technologies, and the creation of cutting-edge plasmonic devices.

Molten Salt Preparation of Carbon Nanostructures for Metal-Ion Storage Applications

Efficient electrical energy storage relies on the preparation of low-cost yet high-quality carbon nanostructures. This presentation introduces innovative molten salt approaches for generating such carbon materials, leveraging diverse carbon sources such as natural or synthetic graphite, biomass waste, and plastic materials. Electrochemical exfoliation of various graphite materials in molten salt is demonstrated to yield electrolytic carbon nanostructures, including graphene nanosheets, carbon nanotubes, and onion-like carbon nanoparticles. The distinctive morphology, structure, and electrical conductivity of these carbon materials are investigated, and their impact on Na-ion and Li-ion storage performances is thoroughly discussed. Furthermore, the presentation explores the molten salt-assisted carbonization of corn lignocellulosic waste, resulting in carbon materials with tailored morphological and compositional characteristics conducive to efficient Li-ion and Na-ion storage performance. Additionally, insights are provided into the transformation of waste plastic materials into graphene-based nanostructures through molten salt techniques, with a focus on their electrical and electrochemical performances. This comprehensive exploration not only underscores the versatility of molten salt methodologies in synthesizing diverse carbon nanostructures but also sheds light on their potential applications in advancing energy storage technologies. References A.R. Kamali*, H. Zhao, J. Alloy. Compd. 949 (2023) 169819H. Zhao, A. Rezaei, A.R. Kamali*, J. Electrochem. Soc. 169 (2022) 054512R. Li, A.R. Kamali*, Chem. Eng. Sci. 265 (2023) 118222A.R. Kamali*, S. Li, Appl. Energy 334 (2023) 120692A.R. Kamali*, J. Yang, Polym. Degrad. Stab. 177 (2020) 109184A. Rezaei, B. Kamali, A.R. Kamali*, Measurement 150 (2020) 107087A.R. Kamali* et al., J. Mater. Chem. A 5 (2017) 19126-19135A.R. Kamali*, Carbon 123 (2017) 205-215

Exploring the Surface Stability of Non-Benzenoid and Non-Planar High-Membered Rings

The synthesis of carbon-based nanomaterials has experienced an enormous advance in the last 15 years, in part motivated by the advent of On-surface Synthesis (OSS).1 This young field, based on the synthesis of carbon-based nanostructures directly on surfaces thanks to their unique catalytic properties, has allowed the formation of otherwise unattainable extended pi-conjugated systems, like atomically precise graphene nanoribbons,which turned out to be an excellent workbench to explore new physico-chemical properties at the atomic and molecular level.2 Once it was shown the feasibility to use this bottom-up approach to induce organic chemical reactions between tailored precursor monomers, the field evolved toward adding increasing complexity to the final products, either by modifying the dimensionality, edge structure and shape or by including heteroatoms or defects. All these approaches resulted in new intriguing properties as modified band structures or topological states. Of particular recent interest is the effect of non-benzenoid rings in the emergence of pi-magnetism, so far mainly focused on pentagonal rings.3 However, if we want to increase the versatility of the field and explore new possible functionalities associated to the presence of non-benzenoid rings in the nanostructures, it is mandatory to study their stability on surfaces.In this talk, we will discuss the thermal stability of different high-membered non-benzenoid rings, specifically heptagons and octogons, when included into graphene-based nanostructures, paying special attention to the reaction mechanisms involved. References (1) Gourdon, A. On-Surface Covalent Coupling in Ultrahigh Vacuum. Angew. Chem. Int. Ed. 2008, 47 (37), 6950–6953. https://doi.org/10.1002/anie.200802229.(2) Clair, S.; de Oteyza, D. G. Controlling a Chemical Coupling Reaction on a Surface: Tools and Strategies for On-Surface Synthesis. Chem. Rev. 2019, 119 (7), 4717–4776. https://doi.org/10.1021/acs.chemrev.8b00601.(3) Oteyza, D. G. de; Frederiksen, T. Carbon-Based Nanostructures as a Versatile Platform for Tunable π-Magnetism. J. Phys. Condens. Matter 2022, 34 (44), 443001. https://doi.org/10.1088/1361-648X/ac8a7f.

Synthesis and Modular Engineering of Porous Graphene Nanoarchitectures

Bottom-up nanoarchitectonics has demonstrated the capability to control structural parameters of nanomaterials with atomic precision. The surface-assisted synthesis of graphene-based one-dimensional nanostructures à la carte distinctly illustrates the power of this concept. However, despite impressive advances in the synthesis of 1D homostructures, advancing in structural complexity faces major challenges. However, despite impressive advances in the synthesis of 1D homostructures, advancing in structural complexity faces major challenges. The functionalization of edges in nanorib-bons, an effective strategy to tailor their electronic properties and chemical interactions, is a clear example. The concept of inserting the desired functional groups or dopants in the molecular precursor often fails due to their lack of stability during the reaction path. The fabrication of heterostructures is a second example, where the challenge lies on the control of the size and distribution of their com-ponents. A third one is extending the on-surface strategy to two-dimensional structures, where examples of long-range ordered nanoarchitectures are very limited.In this talk I will present different strategies that we have developed to overcome each one of this challenges. I will show introducing our method to synthesize a 2D nanoporous graphene, where the long-range order is achieved by the sequential growth of 1D building blocks and their posterior coupling [1]. I will continue presenting two modular strategies that lead to more complex nanoporous structures. The first consist on the molecular engineering of the coupling bridges. I will show an example where the introduction of phenyl groups in the bridges brings tunability of the quantum electronic coupling and the corresponding in-plane electronic anisotropy [2]. In a final example I will focus on intercalating different 1D ribbon components in periodic arrays for the formation of lateral heterostructure superlattices where the junction is defined with atomic precision [3]. One of the components being a N-doped ribbon, the heterostructure can also be seen as a nanoporous graphene sheet bearing N-doped pores.

Expression of Concern: Adsorptions of phenol molecules by graphene-based nanostructures, modified with nitrogen and bromine, from petroleum wastewater using molecular dynamics simulation

Expression of Concern: Adsorptions of phenol molecules by graphene-based nanostructures, modified with nitrogen and bromine, from petroleum wastewater using molecular dynamics simulation

Analogous electronic states in graphene and planer metallic quantum dots

Graphene nanostructures offer wide range of applications due to their distinguished and tunable electronic properties. Recently, atomic and molecular graphene were modeled following simple free-electron scattering by periodic muffin tin potential leading to remarkable agreement with density functional theory. Here we extend the analogy of the π\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\pi$$\\end{document}-electronic structures and quantum effects between atomic graphene quantum dots (QDs) and homogeneous planer metallic counterparts of similar size and shape. Specifically, we show that at high binding energies, below the M¯\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\overline{M}$$\\end{document}-point gap, graphene QDs enclose confined states and standing wave quasiparticle interference patterns analogous to those reported on coinage metal surfaces for nanoscale confining structures such as vacancy islands and quantum corrals. These confined and quantum corral-like states in graphene QDs can be resolved in tomography experiments using angle-resolved photoemission spectroscopy. Likewise, the shape of near-Fermi frontier orbitals in graphene quantum dots can be reproduced from electron confinement within homogeneous metal QDs of identical size and shape. Furthermore, confined states analogous to those found in metallic quantum stadiums can be realized in coupled QDs of graphene for reduced separation. The present study offer a simple fundamental understanding of graphene electronic structures and also open the way towards efficient modeling of novel graphene-based nanostructures.

Unveiling the potential of graphene and S-doped graphene nanostructures for toxic gas sensing and solar sensitizer cell devices: insights from DFT calculations.

In this work, we explore the potential of 2D materials, particularly graphene and its derivatives, for eco-friendly electricity generation and air pollution reduction. Leveraging the significant surface area of graphene nanomaterials, the susceptibility of these graphene-based nanostructures to hazardous substances and their applicability in clean solar cell (SSC) devices were systematically investigated using density functional theory (DFT), as implemented within Gaussian 5.0 code. Time-dependent DFT (TD-DFT) was employed to characterize the UV-visible spectrum of unstrained nanostructures. Herein, we considered three potentially harmful gases-CO, NH3, and Br2. Adsorption calculations revealed a notable interaction between the pure graphene nanostructure and Br2 gas, while the S-doped counterpart exhibited reduced interaction. Saturated S-doped nanostructures demonstrated an enhanced affinity for NH3 and CO gases compared to their pure S-doped counterparts, attributed to the sulfur (S) atom facilitating gas molecule binding to the nanostructure's surface. Furthermore, simulations of the SSC device architecture indicated the superior performance of the pure graphene nanostructure in terms of light-harvesting efficiency, injection energy, and electron injection into the lower conduction band of CBM titanium dioxide (TiO2). These findings suggest a potential avenue for developing nanostructures tailored for SSC devices and gas sensors, offering a dual solution to address air pollution concerns. Density function theory was used to compute the ground and excited state properties for pure and sulfur-doped graphene nanostructures. The hybrid function B3LYP with a 6-31G* basis set was utilized to describe the exchange correlation. Gauss Sum 2.2 software is used to estimate the density of state (DOS) for all structures under investigation.

Evaluation of tetracycline photocatalytic degradation using NiFe2O4/CeO2/GO nanocomposite for environmental remediation: In silico molecular docking, antibacterial performance, degradation pathways, and DFT calculations

Graphene-based nanostructures with distinct structural and physicochemical characteristics may be able to photodegrade antibiotics effectively. Herein, this study reports the successful synthesis of NiFe2O4/CeO2/GO nanocomposite (NC) by anchoring NiFe2O4/CeO2 to the surface of GO (Graphene oxide). All state-of-the-art characterization techniques investigated the nanostructure, crystallinity, phonon modes, chemical composition analysis, elemental composition, surface area, magnetic properties, and optical band gap. Hydrothermal approach assisted NiFe2O4/CeO2/GO catalyst showed better charge carrier separation and prompted the tetracycline (TC-HCl) photocatalytic degradation under visible light. Following 90 min of exposure to visible light, NiFe2O4/CeO2/GO nanocomposite demonstrated superior photocatalytic activity, with a TC-HCl degradation rate of 95%. Reasonable mechanisms of tetracycline degradation were proposed where the •OH and •O2- played a leading role based on identified intermediates. Moreover, tetracycline photodegradation intermediates and the optimal pathway were identified using LC-MS spectrometry. This study alsoperformed Density Functional Theory (DFT) calculations for the preparedmaterials to validate the experimental data. In vitro, antibacterial studies were consistent with the molecular docking investigations of the NiFe2O4/CeO2/GO nanocomposite against DNA gyrase and FabI from Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus). Lastly, the outcomes revealed a new potential for NiFe2O4/CeO2/GO nanocomposite for improved photocatalytic performance, making it a promising photocatalyst for wastewater treatment.

Processing and Functionalization of Vertical Graphene Nanowalls by Laser Irradiation.

The processing of vertical graphene nanowalls (VGNWs) via laser irradiation is proposed as a means to modulate their physicochemical properties. The effects of the number of applied pulses and fluence of each pulse are examined. Raman spectroscopy studies the effect of irradiation on the chemical structure of the VGNWs. Results show a decrease in density of defects and number of layers, which points toward a mechanism including evaporation of amorphous or loosely bonded C from defective points and recrystallization of graphene. Moreover, the effect of laser irradiation parameters on the morphology of Mo thin films deposited on VGNWs is investigated. The received thermal dosage results in the formation of particles. In this case, the number of pulses and pulse fluence are found to affect the size and distribution of these particles. The study provides a novel approach for the functionalization of VGNWs via laser irradiation, which can be extended to other graphene-based nanostructures.

Influence of graphene-based nanostructures processing routes and aspect ratio in flexural strength and fracture mechanisms of 3Y-TZP-matrix composites

In this work, the influence of the aspect ratio of graphene-based nanostructures (GBNs) and content on the mechanical properties of 3 mol% yttria tetragonal zirconia polycrystalline 3Y-TZP matrix composites was analysed. The influence of the dispersion method and sintering parameters on the flexural strength and elastic modulus of the composites was studied, and the fracture surfaces were characterized to determine the fracture mechanisms that occur. The results showed that small amounts of exfoliated graphene nanoplatelets, with reduced lateral size, and few layer graphene, up to 1.0 and 2.5 vol%, respectively, slightly increase the 3Y-TZP flexural strength. This has been attributed to the tortuosity of the crack propagation pathways and strengthening mechanisms. Higher contents cause a decrease in flexural strength and stiffness because of overlapped GBNs, which can promote the crack propagation. The pull-out of GBN was more significant in composites with non-exfoliated graphene nanoplatelets, where no increase on the flexural or biaxial strength was measured.

Nonlinear wave propagation in graphene incorporating second strain gradient theory

The exploration of graphene has attracted extensive interest owing to its significant structural and mechanical properties. In this research, we numerically investigate wave propagation in defect-free single-layer graphene, considering its geometrically nonlinear behavior through second-strain gradient elasticity. To capture the geometric nonlinearity, firstly, the nonlinear strain–displacement relations are introduced. The governing equation and associated boundary conditions are derived using Hamilton’s principle. Then, the weak form, including the element matrices, is established. The eigenvalue problem is solved for 2D wave propagation through periodic structures theory. Finally, the dynamical properties such as band structures, mode shapes, energy flow, and wave beaming effects are analyzed. The numerical results reveal that the geometric nonlinearity through the second strain gradient influences the wave propagation characteristics in graphene. The findings are significant and contribute to the understanding of graphene’s dynamic response, with implications for the engineering applications of graphene-based nanostructures.

On the plasmonic properties of a graphene nanoribbon and noble metal composite array

Graphene, composed of sp2 hybrid orbitals, is a hexagonal nanomaterial with a two-dimensional honeycomb lattice structure. Nowadays, thanks to its great electronic, optical, and thermal properties, there have been many promising applications based on graphene nanostructures. Under irradiations of external electromagnetic fields, the free electrons on graphene surfaces can be excited to oscillate collectively, resulting in highly localized surface plasmons. This phenomenon may provide foundations for designs of tunable plasmonic devices, therefore, graphene-based nanostructures have been widely studied so far. Besides, investigations on noble metals is another hot topic in the plasmonic community. With irradiations of incident lights, collective oscillations of free electrons on noble metals’ surfaces can also be induced, forming surface plasmons. The plasmonic characteristics can be adjusted by varying the parameters of the metals, including the geometries, thicknesses, as well as dimensions, etc. In this paper, a composite array consisting of graphene nanoribbons and noble metals is proposed, and its plasmonic properties are studied at mid-infrared wavelengths. In the structure, graphene nanoribbons are placed in between two SiO2 layers, and gold semi-cylinders and silver nanofilms are placed above the upper SiO2 layer, respectively. Using the finite difference time domain method, the light transmittance and electric field of the array are investigated, by varying the graphene’s Fermi energy and layer number, the noble metals’ sizes, as well as the period of the array, respectively. The results show that a plasmonic resonance feature is revealed in the 4–18 μm wavelength range, and the resonance characteristics can be tuned by adjusting the above parameters. The composite array structure proposed in this work may provide us with a new platform for the design of plasmonic devices in the mid-infrared regime.

Thermal transport in a defective pillared graphene network: insights from equilibrium molecular dynamics simulation.

Graphene-based hybrid nanostructures have great potential to be ideal candidates for developing tailored thermal transport materials. In this study, we perform equilibrium molecular dynamics simulations employing the Green-Kubo method to investigate the influence of topological defects in three-dimensional pillared graphene networks. Similar to single-layer graphene and carbon nanotubes, the thermal conductivity (k) of pillared graphene systems exhibits a strong correlation with the system size (L), following a power-law relation k ∼ Lα, where α ranges from 0.12 to 0.15. Our results indicate that the vacancy defects significantly reduce thermal conductivity in pillared graphene systems compared to Stone-Wales defects. We observe that, beyond defect concentration, the location of the defects also plays a crucial role in determining thermal conductivity. We further analyze the phonon vibrational spectrum and the phonon participation ratio to obtain more insight into the thermal transport in the defective pillared graphene network. In most scenarios, longitudinal and flexural acoustic phonons experience significant localization within the 15-45 THz frequency range in the defective pillared graphene system.

Recent Progress of Vertical Graphene: Preparation, Structure Engineering, and Emerging Energy Applications.

Vertical graphene (VG) nanosheets have garnered significant attention in the field of electrochemical energy applications, such as supercapacitors, electro-catalysis, and metal-ion batteries. The distinctive structures of VG, including vertically oriented morphology, exposed, and extended edges, and separated few-layer graphene nanosheets, have endowed VG with superior electrode reaction kinetics and mass/electron transportation compared to other graphene-based nanostructures. Therefore, gaining insight into the structure-activity relationship of VG and VG-based materials is crucial for enhancing device performance and expanding their applications in the energy field. In this review, the authors first summarize the fabrication methods of VG structures, including solution-based, and vacuum-based techniques. The study then focuses on structural modulations through plasma-enhanced chemical vapor deposition (PECVD) to tailor defects and morphology, aiming to obtain desirable architectures. Additionally, a comprehensive overview of the applications of VG and VG-based hybrids d in the energy field is provided, considering the arrangement and optimization of their structures. Finally, the challenges and future prospects of VG-based energy-related applications are discussed.

Graphene-Based Engineered Living Materials.

With the rise of engineered living materials (ELMs) as innovative, sustainable and smart systems for diverse engineering and biological applications, global interest in advancing ELMs is on the rise. Graphene-based nanostructures can serve as effective tools to fabricate ELMs. By using graphene-based materials as building units and microorganisms as the designers of the endmaterials, next-generation ELMs can be engineered with the structural properties of graphene-based materials and the inherent properties of the microorganisms. However, some challenges need to be addressed to fully take advantage of graphene-based nanostructures for the design of next-generation ELMs. This work covers the latest advances in the fabrication and application of graphene-based ELMs. Fabrication strategies of graphene-based ELMs are first categorized, followed by a systematic investigation of the advantages and disadvantages within each category. Next, the potential applications of graphene-based ELMs are covered. Moreover, the challenges associated with fabrication of next-generation graphene-based ELMs are identified and discussed. Based on a comprehensive overview of the literature, the primary challenge limiting the integration of graphene-based nanostructures in ELMs is nanotoxicity arising from synthetic and structural parameters. Finally, we present possible design principles to potentially address these challenges.

Electron cooling in graphene enhanced by plasmon-hydron resonance.

Evidence is accumulating for the crucial role of a solid's free electrons in the dynamics of solid-liquid interfaces. Liquids induce electronic polarization and drive electric currents as they flow; electronic excitations, in turn, participate in hydrodynamic friction. Yet, the underlying solid-liquid interactions have been lacking a direct experimental probe. Here we study the energy transfer across liquid-graphene interfaces using ultrafast spectroscopy. The graphene electrons are heated up quasi-instantaneously by a visible excitation pulse, and the time evolution of the electronic temperature is then monitored with a terahertz pulse. We observe that water accelerates the cooling of the graphene electrons, whereas other polar liquids leave the cooling dynamics largely unaffected. A quantum theory of solid-liquid heat transfer accounts for the water-specific cooling enhancement through a resonance between the graphene surface plasmon mode and the so-called hydrons-water charge fluctuations-particularly the water libration modes, which allows for efficient energy transfer. Our results provide direct experimental evidence of a solid-liquid interaction mediated by collective modes and support the theoretically proposed mechanism for quantum friction. They further reveal a particularly large thermal boundary conductance for the water-graphene interface and suggest strategies for enhancing the thermal conductivity in graphene-based nanostructures.

Giant and broadband THz and IR emission in drift-biased graphene-based hyperbolic nanostructures

We demonstrate that Cherenkov radiation can be manipulated in terms of operation frequency, bandwidth, and efficiency by simultaneously controlling the properties of drifting electrons and the photonic states supported by their surrounding media. We analytically show that the radiation rate strongly depends on the momentum of the excited photonic state, in terms of magnitude, frequency dispersion, and its variation vs the properties of the drifting carriers. This approach is applied to design and realize miniaturized, broadband, tunable, and efficient terahertz and far-infrared sources by manipulating and boosting the coupling between drifting electrons and engineered hyperbolic modes in graphene-based nanostructures. The broadband, dispersive, and confined nature of hyperbolic modes relax momentum matching issues, avoid using electron beams, and drastically enhance the radiation rate—allowing that over 90% of drifting electrons emit photons. Our findings open an exciting paradigm for the development of solid-state terahertz and infrared sources.

Dynamic Observation of the Coulomb Explosion and Field Evaporation of a Few-Layer Graphene Nanoribbon.

The Coulomb explosion and field evaporation are frequently observed physical phenomena for a metallic tip under an external electric field, which can modify the structures of the tip and have broad applications, such as in the atomic-probe tomography and field ion microscopy. However, the mechanistic comprehending of how they change the structures of the tip and the differences between them are not clear. Here, dynamic observations of Coulomb explosions and field evaporations on the positively biased and charged few-layer graphene (FLG) nanoribbon inside a transmission electron microscope are reported. By combining the atomic-scale molecular dynamic simulations, it is shown that the FLG is split into several sheets under Coulomb explosion. It is also observed to break by emitting the carbon ions/segments under the field evaporation. It is further demonstrated that the split and breaking of FLG can be tuned by the shape of the nanoribbon. FLG ribbons with sharp tips have splitting and breaking occur in sequence. FLG with blunt tips break without a split. These results provide a fundamental understanding of Coulomb explosion and field evaporation in graphene nanomaterials and suggest potential methods to engineer graphene-based nanostructures.

3D porous nanostructured reduced graphene oxide and nafion composite as an ultrasensitive interface for rapid and nanomolar determination of a flavonoid, galangin

Graphene-based nanostructures are considered ideal modifiers for electrochemical sensors owing to their unique structural, conductive, and catalytic properties. Given this, herein we have developed a three-dimensional reduced porous graphene oxide-nafion nanocomposite film modified glassy carbon electrode (p-rGO/NAF/GCE) for electrochemical determination of a flavonoid, galangin (GAL) for the first time. A simple, almost instantaneous, and environmentally benign “low-temperature solution combustion” method was used for the preparation of p-rGO using glycine as a fuel and green reducing agent simultaneously, followed by compositing it with nafion and coating on GCE to form an electrochemical sensor. The p-rGO/NAF/GCE promoted the mass transfer of GAL to the electrode surface and exhibited excellent electrocatalytic activity towards the oxidation of GAL with a significant enhancement (∼70-fold) in the peak current. The enhanced electrocatalytic activity was attributed to the synergistic contribution from p-rGO and nafion, which provided higher active surface area, porous network structure, feasible cation exchangeability, and strong adsorption capacity. The two anodic peaks exhibited by GAL at p-rGO/NAF/GCE involved an equal number of protons and electrons via diffusion-controlled (peak a1) and adsorption-controlled (peak a2) processes. Linear response over concentration range of 1.99 × 10−8 – 4.5 × 10−5 mol L−1 of GAL was established with the lowest limit of detection value of 1.11 nM by square wave voltammetric (SWV) method. Importantly, the fabricated sensor demonstrated repeatability, high stability, and potential anti-interference properties with practical utility for the analysis of analyte-fortified biological samples and pharmaceutical formulations with good recoveries.

Adsorptions of phenol molecules by graphene-based nanostructures, modified with nitrogen and bromine, from petroleum wastewater using molecular dynamics simulation

Today, industrial wastewater treatment has attracted the attention of many governments and environmental experts. Basically, the pollution of these wastewaters is due to the presence of organic pollutants such as dyes, halogenated hydrocarbons, phenolic compounds, etc. Meanwhile, phenol is widely used in oil, petrochemical, coal production, and pharmaceutical industries. Several methods such as surface adsorption are used to remove phenol from water. In this work, the adsorption of phenol molecules by carbon nanostructures and carbon nanostructures modified with nitrogen and bromine has been investigated using Molecular Dynamics simulation. According to the obtained results, BCN-graphene has been introduced as the best nanostructure for the removal of phenol molecules from the aqueous environment, having the highest adsorption energy and greater adsorption stability. This work paves the way for the development of the use of bromine nitride structures in the treatment of petroleum wastewater.