Browse
Submit Data
Databases
API
Help

Dataset Information

34 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Impact of Polypyrrole Functionalization on the Anodic Performance of Boron Nitride Nanosheets: Insights From First-Principles Calculations.

ABSTRACT: Lithium-ion batteries (LIBs) have displayed superior performance compared to other types of rechargeable batteries. However, the depleting lithium mineral reserve might be the most discouraging setback for the LIBs technological advancements. Alternative materials are thus desirable to salvage these limitations. Herein, we have investigated using first-principles DFT simulations the role of polypyrrole, PP functionalization in improving the anodic performance of boron nitride nanosheet, BNNS-based lithium-ion batteries and extended the same to sodium, beryllium, and magnesium ion batteries. The HOMO-LUMO energy states were stabilized by the PP functional unit, resulting in a significantly reduced energy gap of the BNNS by 45%, improved electronic properties, and cell reaction kinetics. The cell voltage, ΔE_cell was predicted to improve upon functionalization with PP, especially for Li-ion (from 1.55 to 2.06 V) and Na-ion (from 1.03 to 1.37 V), the trend of which revealed the influence of the size and the charge on the metal ions in promoting the energy efficiency of the batteries. The present study provides an insight into the role of conducting polymers in improving the energy efficiency of metal-ion batteries and could pave the way for the effective design of highly efficient energy storage materials.

SUBMITTER: Nnadiekwe CC

PROVIDER: S-EPMC8113678 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Hydrogen Storage in Bilayer Hexagonal Boron Nitride: A First-Principles Study.

Project description:Using first-principles calculations, we report on the structural and electronic properties of bilayer hexagonal boron nitride (h-BN), incorporating hydrogen (H2) molecules inside the cavity for potential H2-storage applications. Decrease in binding energies and desorption temperatures with an accompanying increase in the weight percentage (upto 4%) by increasing the H2 molecular concentration hints at the potential applicability of this study. Moreover, we highlight the role of different density functionals in understanding the decreasing energy gaps and effective carrier masses and the underlying phenomenon for molecular adsorption. Furthermore, energy barriers involving H2 diffusion across minimum-energy sites are also discussed. Our findings provide significant insights into the potential of using bilayer h-BN in hydrogen-based energy-storage applications.

| S-EPMC8603186 | biostudies-literature

Tuning the Electronic and Magnetic Properties of Graphene Flake Embedded in Boron Nitride Nanoribbons with Transverse Electric Fields: First-Principles Calculations.

Project description:The electronic and magnetic properties of h-BN nanoribbions embedded with graphene nanoflakes (CBNNRs) are systematically studied by ab initio calculations. The CBNNRs with zigzag or armchair edges are all bipolar magnetic semiconductors (BMSs). The band gaps of zigzag CBNNRs (zCBNNRs) change linearly with the transverse electric field (E-field) for the first-order Stark effect, whereas for the armchair CBNNRs (aCBNNRs), the band gaps vary quadratically with the E-field for the second-order Stark effect. For zCBNNRs and aCBNNRs, they could transform from BMS to spin gapless semiconductor (SGS), metal, and half-metal (HM) under different transverse E-fields. The CBNNRs may transform into a semiconductor or HM, under the same E-fields, depending on the position of graphene flakes. The CBNNRs introduce local magnetic moment at carbon atoms, and the magnetic moment is determined by the size of the graphene flakes. These observations open the door to applications of CBNNRs in spintronic devices.

| S-EPMC6648609 | biostudies-literature

Impact of Bi Doping into Boron Nitride Nanosheets on Electronic and Optical Properties Using Theoretical Calculations and Experiments.

Project description:In the present work, boron nitride (BN) nanosheets were prepared through bulk BN liquid phase exfoliation while various wt. ratios (2.5, 5, 7.5 and 10) of bismuth (Bi) were incorporated as dopant using hydrothermal technique. Our findings exhibit that the optical investigation showed absorption spectra in near UV region. Density functional theory calculations indicate that Bi doping has led to various modifications in the electronic structures of BN nanosheet by inducing new localized gap states around the Fermi level. It was found that bandgap energy decrease with the increase of Bi dopant concentrations. Therefore, in analysis of the calculated absorption spectra, a redshift has been observed in the absorption edges, which is consistent with the experimental observation. Additionally, host and Bi-doped BN nanosheets were assessed for their catalytic and antibacterial potential. Catalytic activity of doped free and doped BN nanosheets was evaluated by assessing their performance in dye reduction/degradation process. Bactericidal activity of Bi-doped BN nanosheets resulted in enhanced efficiency measured at 0-33.8% and 43.4-60% against S. aureus and 0-38.8% and 50.5-85.8% against E. coli, respectively. Furthermore, In silico molecular docking predictions were in good agreement with in-vitro bactericidal activity. Bi-doped BN nanosheets showed good binding score against DHFR of E. coli (- 11.971 kcal/mol) and S. aureus (- 8.526 kcal/mol) while binding score for DNA gyrase from E. coli (- 6.782 kcal/mol) and S. aureus (- 7.819 kcal/mol) suggested these selected enzymes as possible target.

| S-EPMC8116421 | biostudies-literature

Novel superconducting skutterudite-type phosphorus nitride at high pressure from first-principles calculations.

Project description:State of the art variable composition structure prediction based on density functional theory demonstrates that two new stoichiometries of PN, PN3 and PN2, become viable at high pressure. PN3 has a skutterudite-like Immm structure and is metastable with positive phonon frequencies at pressures between 10 and 100 GPa. PN3 is metallic and is the first reported nitrogen-based skutterudite. Its metallicity arises from nitrogen p-states which delocalise across N4 rings characteristic of skutterudites, and it becomes a good electron-phonon superconductor at 10 GPa, with a Tc of around 18 K. The superconductivity arises from strongly enhanced electron-phonon coupling at lower pressures, originating primarily from soft collective P-N phonon modes. The PN2 phase is an insulator with P2/m symmetry and is stable at pressures in excess of 200 GPa.

| S-EPMC4115206 | biostudies-other

Detwinning Mechanism for Nanotwinned Cubic Boron Nitride with Unprecedented Strength: A First-Principles Study.

Project description:Synthesized nanotwinned cubic boron nitride (nt-cBN) and nanotwinned diamond (nt-diamond) exhibit extremely high hardness and excellent stability, in which nanotwinned structure plays a crucial role. Here we reveal by first-principles calculations a strengthening mechanism of detwinning, which is induced by partial slip on a glide-set plane. We found that continuous partial slip in the nanotwinned structure under large shear strain can effectively delay the structural graphitization and promote the phase transition from twin structure to cubic structure, which helps to increase the maximum strain range and peak stress. Moreover, ab initio molecular dynamics simulation reveals a stabilization mechanism for nanotwin. These results can help us to understand the unprecedented strength and stability arising from the twin boundaries.

| S-EPMC6723601 | biostudies-literature

Screen-Printable Electronic Ink of Ultrathin Boron Nitride Nanosheets.

Project description:Two-dimensional materials play a vital role in the current electronic industry in the fabrication of devices. In the present work, we have exfoliated and stabilized the insulating hexagonal boron nitride (hBN) by means of a polymer-assisted liquid-phase technique. Further, the highly viscous ink of hBN was prepared, and its printability on various commercially available substrates was studied. The morphology of the printed patterns reveals the layered arrangement of hBN. The various electrical and dielectric characterizations, carried out on a metal-insulator-metal capacitor, testified its potential applications in various fields of printed electronics.

| S-EPMC6640765 | biostudies-literature

Sustainable Synthesis of Highly Biocompatible 2D Boron Nitride Nanosheets.

Project description:2D ultrafine nanomaterials today represent an emerging class of materials with very promising properties for a wide variety of applications. Biomedical fields have experienced important new achievements with technological breakthroughs obtained from 2D materials with singular properties. Boron nitride nanosheets are a novel 2D layered material comprised of a hexagonal boron nitride network (BN) with interesting intrinsic properties, including resistance to oxidation, extreme mechanical hardness, good thermal conductivity, photoluminescence, and chemical inertness. Here, we investigated different methodologies for the exfoliation of BN nanosheets (BNNs), using ball milling and ultrasound processing, the latter using both an ultrasound bath and tip sonication. The best results are obtained using tip sonication, which leads to the formation of few-layered nanosheets with a narrow size distribution. Importantly, it was observed that with the addition of pluronic acid F127 to the medium, there was a significant improvement in the BN nanosheets (BNNs) production yield. Moreover, the resultant BNNs present improved stability in an aqueous solution. Cytotoxicity studies performed with HeLa cells showed the importance of taking into account the possible interferences of the nanomaterial with the selected assay. The prepared BNNs coated with pluronic presented improved cytotoxicity at concentrations up to 200 μg mL-1 with more than 90% viability after 24 h of incubation. Confocal microscopy also showed high cell internalization of the nanomaterials and their preferential biodistribution in the cell cytoplasm.

| S-EPMC9775030 | biostudies-literature

Stable synthesis of few-layered boron nitride nanotubes by anodic arc discharge.

Project description:Boron nitride nanotubes (BNNTs) were successfully synthesized by a dc arc discharge using a boron-rich anode as synthesis feedstock in a nitrogen gas environment at near atmospheric pressure. The synthesis was achieved independent of the cathode material suggesting that under such conditions the arc operates in so-called anodic mode with the anode material being consumed by evaporation due to the arc heating. To sustain the arc current by thermionic electron emission, the cathode has to be at sufficiently high temperature, which for a typical arc current density of ~100 A/cm2, is above the boron melting point (2350 K). With both electrodes made from the same boron-rich alloy, we found that the arc operation unstable due to frequent sticking between two molten electrodes and formation of molten droplets. Stable and reliable arc operation and arc synthesis were achieved with the boron-rich anode and the cathode made from a refractory metal which has a melting temperature above the melting point of boron. Ex-situ characterization of synthesized BNNTs with electron microscopy and Raman spectroscopy revealed that independent of the cathode material, the tubes are primarily single and double walled. The results also show evidence of root-growth of BNNTs produced in the arc discharge.

| S-EPMC5465186 | biostudies-literature

Enhanced Thermal Conductivity of Polyimide Composites with Boron Nitride Nanosheets.

Project description:A strategy was reported to prepare boron nitride nanosheets (BNNSs) by a molten hydroxide assisted liquid exfoliation from hexagonal boron nitride (h-BN) powder. BNNSs with an average thickness of 3?nm were obtained by a facile, low-cost, and scalable exfoliation method. Highly thermally conductive polyimide (PI) composite films with BNNSs filler were prepared by solution-casting process. The in-plane thermal conductivity of PI composite films with 7?wt% BNNSs is up to 2.95?W/mK, which increased by 1,080% compared to the neat PI. In contrast, the out-of plane thermal conductivity of the composites is 0.44?W/mK, with an increase by only 76%. The high anisotropy of thermal conductivity was verified to be due to the high alignment of the BNNSs. The PI/BNNSs composite films are attractive for the thermal management applications in the field of next-generation electronic devices.

| S-EPMC5784086 | biostudies-literature

Boron Nitride Nanosheets/PNIPAM Hydrogels with Improved Thermo-Responsive Performance.

Project description:Thermo-responsive hydrogel is an important smart material. However, its slow thermal response rate limits the scope of its applications. Boron nitride nanosheet-reinforced thermos-responsive hydrogels, which can be controlled by heating, were fabricated by in situ polymerization of N-isopropylacrylamide in the presence of boron nitride nanosheets. The hydrogels exhibit excellent thermo-responsiveness and much enhanced thermal response rate than that of pure poly(N-isopropylacrylamide) hydrogels. Interestingly, the hydrogels can be driven to move in aqueous solution by heating. Importantly, the composite hydrogel is hydrophilic at a temperature below lower critical solution temperature (LCST), while it is hydrophobic at a temperature above LCST. Therefore, it can be used for quick absorption and release of dyes and oils from water. All these properties demonstrate the potential of hydrogel composites for water purification and treatment.

| S-EPMC6073573 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data