Boron Carbon Nitride Research Articles

Incrimination and impact on recovery times and effects of BN nanostructures on antineoplastic drug-electronic density study.

By delivering the drug to the intended cell location, the use of nanomaterials in the drug delivery system may influence how the patient receives the medication and may assist in mitigating severe side effects. Density functional theory was used to assess the use of boron carbon nitride nanocages (BNCNCs), boron nitride (BNNSs), and boron carbon nitride nanosheets (BNCNSs) as melphalan (Mln) drug carriers in both the gaseous and fluid phases. We systematically examined the dipole moment, density of states, frontier molecular orbital, and optimal adsorption energy to understand the targeted drug delivery potential of these nanostructures. Adsorption energy analysis revealed that in both gas and water media, Mln drug adsorption takes place spontaneously on all the conjugated structures. The occurrence of adsorption energy as physisorbed energy suggests that the process is reversible, and desorption can take place with a much lower energy input. This physical contact is appropriate for the unquestionable unloading of Mln medications to the intended location. The reactivity is higher in BNNSs and BNCNSs, while the stability is higher in BNCNCs. The recovery time shows a shorter time for BNNSs and BNCNSs, while BNCNC shows a potential desorption time in higher temperature. These conclusions are corroborated by the results of the quantum theory of atoms in molecules (QTAIM). After the interaction analysis, it was observed that the BNCNCs can act as potential carriers for the melphalan. From dipole moment analysis, all three nanostructures show a high hydrophilic nature but quite higher in BNCNCs after doping in both media. Overall, all the structures show the potential carrier for melphalan drug. The quantum mechanical approach, or DFT, has been used to study the fundamental structural, electrical, thermodynamic, and other aspects of proposed structures to develop an acceptable Mln drug detector. The adsorbate and all adsorbents were optimized via the hybrid B3LYP functional and the 6-311G + + (2d, p) basis set approach prior to the adsorption process. The Gaussian 09 package was used at 298K as the constant temperature and 1 atm as the constant pressure. The structures are examined using the same functional models for solvation analysis-6-311 G + + (2d, p) and B3LYP-as well as the polarized continuum model (PCM) model as the foundation set. Density of states was studied using GaussSum 3.0 software. The interaction studies QTAIM and RDG were studied using VMD and Multiwfn software.

Ternary Boron Carbon Nitride nanosheets with improved and controllable linear and nonlinear optical response for efficient photocatalytic performance

This work reports the systematic variation of linear and nonlinear optical (NLO) properties of ternary boron carbon nitride (BCN) nanosheets with varying carbon concentrations. These nanosheets are synthesized by the thermal substitutional method to modulate the band-gap of BCN nanosheets by varying the hBN and graphene domain ratios which is confirmed through UV-Vis absorption spectroscopy. The third-order optical nonlinearity of nanosheets was explored through the Z-scan technique. With increases in both carbon content and laser power, samples' NLO properties have shifted from saturable absorption to reverse saturable absorption. The enhanced nonlinearity with carbon concentration in BCN samples was responsible for higher photoinduced charge separation time. In UV-Vis driven photoreduction of organic pollutants, BCN nanosheets with a decreased bandgap and an increased charge separation time show higher catalytic efficiency. Therefore, based on the combined effect of many processes, the results revealed that the BCN nanosheets displayed greater potential for photoinduced reduction.

Exploring dynamics in single atom catalyst research: A comprehensive DFT-kMC study of nitrogen reduction reaction with focus on TM aggregation

Transition metal (TM)-based single atom catalysts (SACs) have emerged as a promising solution for the electrochemical nitrogen reduction reaction (NRR) due to their unique d-orbitals and low coordination, which facilitate efficient N2 bond weakening and increased reactivity. However, conventional theoretical approaches fail to incorporate the kinetics of TM aggregation, a crucial factor in SAC systems that affects catalyst stability and activity over time. Addressing this, we combined kinetic evaluations with thermodynamic and electronic analyses on 216 SAC candidates, using boron carbon nitride (BCN) as a substrate. Our findings revealed that Cr anchored to BCN exhibits a high turnover frequency (3.1 × 10−6 s−1) under mild conditions (300 K, 1 bar), attributed to its minimal TM aggregation over time. This research not only fills the gap in kinetic research within the SAC field but also proposes a SAC candidate distinguished by its superior kinetics, thermodynamic, and electronic properties.

Boron Carbon Nitride (BCN): An Emerging Two-Dimensional Material for Rechargeable Batteries

Boron Carbon Nitride (BCN): An Emerging Two-Dimensional Material for Rechargeable Batteries

Boron carbon nitride as efficient oxygen reduction reaction support

The electrocatalytic oxygen reduction reaction (ORR) is crucial for energy conversion systems such as fuel cells and metal-air batteries. Boron carbon nitrogen (BCN) is a novel functional material with a high specific surface area, excellent corrosion resistance, and outstanding electrochemical stability. These properties make BCN an effective ORR catalyst and a promising support for metal catalysts. This study leveraged the strong interaction between BCN and metals to anchor platinum nanoparticles (Pt NPs) onto the BCN surface (Pt/BCN), significantly enhancing the durability of traditional Pt/C catalysts in ORR. The half-wave potential of Pt/BCN is 0.927 V, higher than Pt/XC-72R (0.857 V) and commercial Pt/C (0.879 V). Notably, after 10,000 durability test cycles, the mass activity (MA) of Pt/XC-72R and commercial Pt/C decreased by 67 % and 75 %, respectively. Even after 50,000 cycles, Pt/BCN exhibited only a 54 % decrease in MA. Experimental data and density functional theory calculations confirmed increased electron transfer from Pt to the BCN support, indicating a strong electronic metal-support interaction (EMSI) between Pt and BCN. This strong EMSI effectively anchored the Pt NPs, preventing migration and aggregation during the ORR process. Consequently, our research introduces a novel electrocatalyst support material with significant potential for ORR and broader applications.

A DFT study on boron carbon nitride and in-plane graphene-boron nitride nanosheets for O3 and F2 gas sensing

In the industry era, nanostructures-based gas sensors have been more striking for environmental monitoring. In this research, we investigated the properties and the adsorption ability of boron carbon nitride (BCN) and in-plane graphene-boron nitride (G_BN) nanosheets for toxic (F2 and O3) gas molecules. The geometrical, electronic, and optical properties of the selected structures are analyzed using the density functional theory. The negative value of cohesive energy signifies that both BCN and G_BN are energetically stable. Both structures show strong attractive energy for the selected gas molecules with recovery times of 0.266 ps−5.482 ns. A significant change decrease in the band gap of the adsorbents occurred after gas adsorption. All the adsorbents show a high absorption coefficient of over 104 cm−1 in the visible wavelength range. A slight variation in the optical properties is observed after gas adsorption. Both the adsorbents demonstrate significant sensitivity toward F2 and O3 gases.

Crafting in situ boron and selenium-doped carbon nitride nanosheets for turbocharged benzaldehyde to benzyl alcohol under solar spectrum

This research focuses on the fabrication and application of in situ boron and selenium-doped carbon nitride nanosheets as effective photocatalysts using sun spectrum irradiation to convert turbocharged benzaldehyde to benzyl alcohol. To optimize the doping method for enhanced activity, the effect of changing dopant concentrations on catalytic efficiency was thoroughly investigated. Furthermore, a through analysis of the reactive species involved in the conversion process helped to clarify the photocatalytic process. Based on charge transfer and low recombination, the results indicate that boron and selenium dopants work synergistically to improve catalytic efficiency. This research helps to improve the development of new photocatalytic materials for the sustainable and ecologically friendly transformation of organic molecules under solar spectrum irradiation. The regeneration of NADH using B,Se-CN photocatalyst demonstrates very good efficiency. It also demonstrated the high conversion efficiency of benzaldehyde to benzyl alcohol. This study emphasizes the possible use of B,Se-CN composite in the area of photoinduced conversion-based organic transformation. The knowledge gathered from this research opens up new avenues for the development and enhancement of effective photocatalysts that might be used in a range of solar-powered organic transformation processes.

Electronic and Molecular Adsorption Properties of Pt-Doped BC6N: An Ab-Initio Investigation.

In the last two decades, significant efforts have been particularly invested in two-dimensional (2D) hexagonal boron carbon nitride h-BxCyNz because of its unique physical and chemical characteristics. The presence of the carbon atoms lowers the large gap of its cousin structure, boron nitride (BN), making it more suitable for various applications. Here, we use density functional theory to study the structural, electronic, and magnetic properties of Pt-doped BC6N (Pt-BC6N, as well as its adsorption potential of small molecular gases (NO, NO2, CO2, NH3). We consider all distinct locations of the Pt atom in the supercell (B, N, and two C sites). Different adsorption locations are also considered for the pristine and Pt-doped systems. The formation energies of all Pt-doped structures are close to those of the pristine system, reflecting their stability. The pristine BC6N is semiconducting, so doping with Pt at the B and N sites gives a diluted magnetic semiconductor while doping at the C1 and C2 sites results in a smaller gap semiconductor. We find that all doped structures exhibit direct band gaps. The studied molecules are very weakly physisorbed on the pristine structure. Pt doping leads to much stronger interactions, where NO, NO2, and NH3 chemisorb on the doped systems, and CO2 physiorb, illustrating the doped systems' potential for gas purification applications. We also find that the adsorption changes the electronic and magnetic properties of the doped systems, inviting their consideration for spintronics and gas sensing.

A comparative study of NH3 and H2S sensing performance on monolayer nanosheets through first-principle studies

This study investigates the sensing of H2S and NH3 over 2D nanosheets, namely graphene (GRA), boron nitride (BN), silicon carbide (SiC) and boron carbon nitride (BCN), using the first principle density functional theory. A CAM-B3LYP/6–31 G level of theory was used for all the computations and evaluation of the geometric and electronic properties. The optimized clusters indicated the chemisorption between the gas molecules and the SiC nanosheet. The Fourier transform infrared (FTIR) spectra were obtained to study the N-H and S-H shifts in the post-adsorption clusters. Based on the magnitude of the computed adsorption energies, SiC (-0.61 eV for the H2S cluster and −1.21 eV for the NH3 cluster) was found to adsorb both the gas molecules most effectively. The electrostatic potential maps and the molecular orbitals' distribution were studied to investigate the electronic properties. The analysis showed that the adsorption of H2S and NH3 over GRA, BN, and BCN was physical, whereas, on SiC, nanosheet chemisorption was observed. Atom-In-Molecule (AIM) analysis was carried out to account for the possible weak interactions. The study concluded that the SiC nanosheet was the most suitable for the adsorption of H2S and NH3 gases.

Integrated 2D Bi2O3/boron carbon nitride for improved photocatalytic water depollution

This study delves into the untapped potential of BCN (boron carbon nitride) as a photocatalyst, highlighting its remarkable porosity and bandgap adjustability. In pursuit of enhancing BCN's photocatalytic capabilities, we introduce an innovative approach to incorporate Bi2O3 nanoparticles onto BCN's surface through a thermal condensation process. The assessment of photocatalytic activity involved the degradation of both non-dye and dye compounds (acetaminophen, malachite green, and reactive blue) under UV–visible light irradiation. Our findings reveal that the Bi2O3/BCN (BiBCN) composites exhibit significantly improved photocatalytic activity compared to individual BCN or Bi2O3. Notably, the 5%BiBCN photocatalyst excels, achieving removal rates of 80.88 % for ACE, 98.6 % for MG, and 97.7 % for RB within 120 min under UV–Vis light exposure. Characterization unveils that the composite photocatalysts enhance the separation of photogenerated carriers, primarily attributed to the formation of heterojunctions. Our proposed mechanism underscores the synergy of increased specific surface area and the heterojunction formed by the interaction between Bi2O3 and TCN in enhancing photocatalytic performance. Altogether, this study sheds light on the promising potential of BCN-based heterojunction photocatalysts for efficient water depollution.

Lightweight, freestanding hybrids of graphene and hexagonal boron nitride foams

Lightweight boron carbon nitride foams which are a hybrid of graphene and hexagonal boron nitride (hBN), are produced using the nickel template method and remain freestanding after the etching of nickel without the stabilization of a polymer during etching. Chemical vapor deposition (CVD) precursors with varying carbon content were utilized, but only a 10% range of carbon atomic percentage variation is observed in the resulting boron carbon nitride foams due to the high carbon solubility of nickel. However, the cooling rate during the CVD process has a much more significant effect on the carbon content. Moreover, a 6.5-fold increase in resistivity is observed for our foams compared to a graphene foam with an overall trend of decreasing resistance with increasing carbon content. Furthermore, when the foam is infiltrated with epoxy to form a composite at 0.3% volumetric percentage concentration, there is a 27% increase in the thermal conductivity over hBN foam composites. These foams are suitable to use as a substitute for graphene foams when a lower electrical conductivity is desired and could potentially be used as a thermal interface material if a higher pore density nickel template is utilized.

Retracted: Recent advancements in boron carbon nitride (BNC) nanoscale materials for efficient supercapacitor performances

Supercapacitors face limitations in capacitance and energy density, which are essential for addressing energy challenges and environmental concerns. The remarkable chemical and thermal stability, high mechanical strength, and tailorable bandgap of Boron Carbon Nitride (BCN) nanoscale materials have attracted increasing attention throughout the last decade. Enhancing supercapacitor performance is achievable through nano engineered BCN electrodes. This examination delves into recent progress in the utilization of BCN substances for supercapacitors, emphasizing advancements in designing structures, engineering porosity/defects, and constructing hybrid nanostructures. Finally, new avenues for investigation into innovative energy storage materials are suggested in this comprehensive review.

High‐performance BCN‐C heterostructured electrocatalyst derived from covalent triazine frameworks for nitrogen reduction

AbstractDesigning and synthesizing heterostructure‐based catalysis combining two‐dimensional (2D) materials has attracted enormous attention in materials chemistry, especially for electrocatalysis, due to their tunable electronic properties and structure. In this work, a boron carbon nitride (BCN)‐coupled carbon (BCN‐C) heterostructure with improved electronic performance was synthesized starting from C‐ and N‐enriched 2D covalent triazine frameworks (CTFs) via a simple thermal transformation process using NaBH4 as the B source. The characterizations results showed that the B released from NaBH4 reacted with N and C in CTF, forming the BCN‐C heterostructure coupling the BCN and carbon with a strong interfacial effect. The electrocatalytic NRR experiments and density functional theory (DFT) calculation revealed that the interfacial electronic properties and large numbers of active sites of the BCN‐C heterostructure benefited the NRR. The BCN‐C‐1 catalyst showed a high Faradaic efficiency of 27.8% and an NH3 yield of 4.3 μg h−1 mgcat.−1 in 0.1 M HCl electrolyte, owing to its high specific surface area (288 m2/g) with a large number of exposed active sites and the Mott–Schottky effect from the BCN‐C heterostructure. This work highlights the design and synthesis of metal‐free catalysts with high activity and selectivity and makes them excellent candidates for electrocatalytic applications.

DFT study of energetics and optoelectronics properties of B, C, and N binary and ternary honeycomb structures

Using the Full Potential Linear Augmented Plane Wave and the pseudo-potential method based on the Density Functional Theory, we investigate the physical properties of two-dimensional (2D) boron nitride, carbon nitride, and boron carbide as well as their ternary system boron carbon nitride (BCN). The structural and optoelectronic properties are determined and discussed in detail with available theoretical and experimental results. We show that the studied physical properties are influenced and tunable by atom concentration. A high concentration of nitrogen (> 50%) disturbs the honeycomb structure of binary and ternary alloys. Additionally, the optoelectronic properties are very sensitive to the amount of boron and nitrogen atoms. The zero bandgap is only conserved for B3C12N3 and B6C6N6 ternary systems. A large bandgap was observed for B9N9 (∼3.9 eV) and a moderate one for B6N12 and B3N15 (∼2 eV). The coexistence of boron, carbon, and nitrogen atoms with different concentrations has important optical properties as they can absorb light in all spectra. However, they have more active absorption in the ultraviolet than visible regions. It is more interesting to use ternary BCN than binary or pristine alloys with tunable optoelectric properties, by varying the nitrogen content in nanodevices.

High temperature synthesis, surface characterization, and photoluminescence property of boron carbon nitride

The present study demonstrates the synthesis of boron carbon nitride (BCN) by molten salt method which utilizes melamine (source of carbon and nitrogen), boric acid (source of boron) and potassium chloride as the salt. The synthesis is performed at 915 °C for 4 h under N2-atmosphere. The synthesized material is further acid-treated. The physicochemical characterization data for as-synthesized and acid-treated materials confirm successful synthesis of BCN. SEM and AFM data display that synthesized BCN pre and post acid-treatment exhibit sheet-type morphology. Thermogravimetric analysis data confirm that the acid-treated material is thermally stable up to 800 °C, with only 2 % mass-loss is observed till 800 °C. Water contact angle measurement study demonstrates that acid-treatment significantly improves the surface hydrophilicity. Additionally, the low photoluminescence peak intensity of the acid-treated material indicates low electron-hole pair recombination rate. The synthesized material may be useful for the photocatalytic degradation of potentially toxic chemicals from water.

Solar photocatalytic process using biomass-derived boron carbon nitride (BM-BCN) for the treatment of synthetic textile effluent

This research elucidates the process of synthesizing, characterizing, and evaluating the removal efficiency of a pioneering biomass-derived non-metal photocatalyst BM-BCN. Within this framework, an efficient one-step synthesis method is presented for generating BM-BCN. This material is produced by subjecting a blend of boric acid, citron peel powder, and melamine to pyrolysis. The BM-BCN material exhibited an optical band gap of 2.5 eV, closely resembling the property of a visible light-responsive photocatalyst. It is characterized by intricate porous structure, remarkably expansive surface area, and distinct chemical bonds, porous BM-BCN sheets present considerable benefits in terms of their photocatalytic behavior. The synthesized material showed its maximum photocatalytic performance of 98.32% when degrading indigo carmine (IC) dye under acidic pH conditions, employing 300 ppm of catalyst dosage for 10 ppm of dye concentration over a 180-minute exposure to direct sunlight, confirming the pseudo-first-order kinetics model. Additionally, this scientific study details the mechanism of IC photocatalytic decolorization. The porous BM-BCN sheets showed exceptional stability over extended cycling of 92% or higher throughout five successive iterations.

Nanohybrids of BCN-Fe1-xS for Sodium and Lithium Hybrid Ion Capacitors.

Hybrid ion capacitors (HIC) are receiving a lot of attention due to their potential to achieve high energy and power densities, but they remain insufficient. It is imperative to explore outstanding and environmentally benign electrode materials to achieve high-performing HIC systems. Here, a unique boron carbon nitride (BCN)-based HIC system that comprises a microporous BCN structure and Fe1-xS nanoparticle incorporated BCN nanosheets (BNF) as cathode and anode, respectively is reported. The BNF is prepared through a facile one-pot calcination process using dithiooxamide (DTO), boric acid, and iron source. In situ, crystal growth of Fe1-xS facilitates the formation of BCN structure through the creation of holes/defects in the polymeric structure. The first principle density functional (DFT) theory simulations demonstrate the structural and electronic properties of the hybrid of BCN and Fe1-xS as compelling anode materials for HIC applications. The DFT calculations reveal that both BCN and BNF structures have excellent metallic characters with Li+ storage capacities of 128.4 and 1021.38mAhg-1respectively. These findings are confirmed experimentally where the BCN-based HIC system delivers exceptional energy and power densities of 267.5Whkg-1/749.5Wkg-1 toward Li+ storage, which outweighs previous HIC performances and demonstrates favorable performance for Li+ and Na+ storages.

Nanostructured boron carbon nitride as a visible light-driven catalyst for efficient wastewater treatment

To address environmental concerns, there is a need for affordable and efficient photocatalysts to eliminate harmful and cancer-causing dyes from industries, which pose a risk to both humans and marine ecosystems. Boron carbon nitride (BCN) has high potential as a semiconductor photocatalyst for degrading dyes and organic materials. This study focused on the photocatalytic degradation of methylene blue (MB) using BCN. BCN effectively degraded MB, achieving the highest degradation efficiency of 62.93% in 120 minutes at a BCN catalyst dose of 0.5 g/L. Furthermore, BCN show stability as photocatalyst for MB degradation up to 5 cycles. This study suggests a plan to create photocatalysts based on BCN nanomaterials for the purpose of breaking down noxious organic pollutants found in wastewater and for various environmental remediation purposes.

Boron-rich hybrid BCN nanoribbons for highly ambient uptake of H2S, HF, NH3, CO, CO2 toxic gases.

Nanomaterials-based gas sensors are widely applied for the monitoring and fast detection of hazardous gases owing to their sensitivity and selectivity. Hydrogen sulfide (H2S), hydrogen fluoride (HF), ammonia (NH3), and carbon monoxide/dioxide (CO/CO2) produced from petroleum fields, sewage, mines, and gasoline are harmful for both human life and environment. With an increase in the emission of these toxic compounds, their real-time monitoring and efficient adsorbent application and storage are very necessary. To this end, we investigated the adsorption characteristic and sensitivity factor of these five toxic gases on armchair and zigzag hybrid boron-carbon-nitride (BCN) nanoribbons with/without boron-rich (B-rich) defects using first principle calculation, where 25%, 33%, and 50% carbon concentration were considered. Our findings reveal that B-rich nanoribbons have strong adsorption energy, charge transfer, and structural deformation owing to the double acceptor of B-rich defects. Moreover, the zigzag and armchair forms of these hybrid BCN nanoribbons show physical adsorption, altering their band gap and phase transition after adsorbing these toxic gases, where B-rich nanoribbons possess high sensitivity to NH3 and CO among other gases. Furthermore, B-rich hybrid nanoribbons have higher CO2 adsorption energy than the standard free energy of CO2 at room temperature. This study suggests that hybrid BCN nanoribbons and B-rich defected structures can be good candidates for the uptake and storage of toxic gases, helping experimental groups to design efficient ambient gas sensors.

Highly Stable and Active Ru Clusters Supported on Boron Carbon Nitride for Acidic Water Oxidation

In recent years, metal oxides, such as IrO2, have been widely used in proton exchange membrane water electrolysis (PEMWE) because of their excellent catalytic activity and long-term stability [1]. However the high price and scarcity of these catalysts were not enough to meet the requirements of PEMWE [2]. Therefore, it is significant to explore novel electrochemically active, stable, and low-cost catalysts.In this paper, a uniformly dispersed Ru confined on boron carbon nitride support was synthesized and studied. The surface chemical states of Ru were tuned by the interaction between Ru and the active N in boron carbon nitrogen (BCN), forming a highly stable Ru-N bond. Benefiting from a graphene-like structure, the BCN-0.5Ru catalyst exhibited greater conductivity than RuO2. The strong interaction between Ru and the BCN support also allowed for accelerated charge transfer at the electrode interface.Transmission electron microscopy (TEM) investigations revealed that Ru clusters were uniformly dispersed on BCN (Figure 1a), and the particle size distributions (Figure 1b) showed that the Ru clusters possessed an average particle size of 4 nm. It suggests that the Ru nanoclusters on the BCN support had small particle sizes and a narrow particle size distribution. These results demonstrated that the BCN support helped disperse the Ru metal nanoclusters more homogeneously than what occurred when RuO2 was prepared via direct RuCl3 annealing. The electrochemical performance of oxygen evolution reaction (OER) for BCN-xRu catalysts in O2-saturated 0.5 M H2SO4 solution was evaluated. The BCN-0.5Ru catalyst demonstrates a low overpotential of 164 mV at a current density of 10 mA cm–2 and remains stable for 12 h in acidic electrolyte (Figure 1c). In contrast, RuO2 without any support fails in only 1 h (Figure 1c). We propose that the surface chemical states of Ru supported by BCN may play an important role in enhancing stability. This study provides insights into designing and synthesizing high-performance electrocatalysts for acidic OER.