Manipulation of structural and electronic properties of B-doped carbon nano–onions based on DFT modelling

Goclon, Jakub

doi:10.1016/j.apsusc.2020.147267

Cited by 10 publications

(4 citation statements)

References 62 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The conduction band of the C element also became wider, demonstrating the enhanced TiÀ C covalency. [58,59] On the other hand, the local electron states formed by CNT near the Fermi level increase the available state density, thus creating additional hole carriers and facilitating charge transfer. It can be therefore concluded that the introduction of CNT plays an important role in the modulation of the electronic structure of TiC, generating additional hole carriers and promoting charge transfer, thus improving the electrical conductivity and specific capacitance of the TCT material.…”

Section: Resultsmentioning

confidence: 99%

“…Based on the partial density of states (PDOS) and total density of states (TDOS) calculations in Figure 5(e) and (f), The d band of Ti becomes wider and the electron delocalization becomes stronger, which promotes the electron transfer from Ti atom to C atom. The conduction band of the C element also became wider, demonstrating the enhanced Ti−C covalency [58,59] . On the other hand, the local electron states formed by CNT near the Fermi level increase the available state density, thus creating additional hole carriers and facilitating charge transfer.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

In‐situ Construction of CNTs Decorated Titanium Carbide on Ti Mesh Towards the Synergetic Improvement of Energy Storage Properties for Aqueous Zinc Ion Capacitors

Wang,

Huang,

Wang

et al. 2023

ChemElectroChem

View full text Add to dashboard Cite

The development of aqueous zinc‐ion capacitors (ZICs) is an effective approach to improve the safety and environmental friendliness of energy storage devices. In this paper, TiC/CNTs core‐shell array structures (TCT) were synthesized on titanium substrate through in‐situ simple chemical vapor deposition and carbon reduction and used as self‐supporting cathodes for aqueous ZICs. As expected, as‐prepared TCT electrode exhibited excellent electrochemical performance in aqueous electrolytes, demonstrating a high specific capacitance of 275.13 F g−1 at a current density of 1.0 A g−1 and maintaining 90.5 % of its initial capacity after 10000 charge‐discharge cycles. The assembled Zn//TCT ZIC displays excellent rate capability, delivering an excellent specific capacitance of 298.2 F g−1 at 0.5 A g−1 and 193.5 F g−1 at a high current density of 10 A g−1. Zn//TCT device can provide an ultra‐high energy density of 24.8 Wh kg−1 at a power of 6984.1 W kg−1. DFT calculations further demonstrate that a large number of electrons are transferred at the TiC/CNT interface and stable TIC−C bonds can be formed. This work provides a new strategy for rationally designing transition metal carbide electrodes and constructing ZICs with high energy and power densities.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

In‐situ Construction of CNTs Decorated Titanium Carbide on Ti Mesh Towards the Synergetic Improvement of Energy Storage Properties for Aqueous Zinc Ion Capacitors

Wang,

Huang,

Wang

et al. 2023

ChemElectroChem

View full text Add to dashboard Cite

show abstract

“…This value was not chosen arbitrarily, and most C-C bond distances were ∼ 1.45 Å. [28] A variety of interatomic distances were tested during our simulations, and interatomic distances ranging from 1.5 Å to 2.0 Å afforded the same coordinate numbers for all the carbon atoms. Thus, the statistical results of all the sp 3 bonds inside the structures with different densities were obtained, as shown in Fig.…”

Section: Methodsmentioning

confidence: 99%

First-principles study of structural and opto-electronic characteristics of ultra-thin amorphous carbon films

2022

View full text Add to dashboard Cite

Most amorphous carbon (a-C) applications require films with ultra-thin thicknesses; however, the electronic structure and opto-electronic characteristics of such films remain unclear so far. To address this issue, we developed a theoretical model based on the density functional theory and molecular dynamic simulations, in order to calculate the electronic structure and opto-electronic characteristics of the ultra-thin a-C films at different densities and temperatures. Temperature was found to have a weak influence over the resulting electronic structure and opto-electronic characteristics, whereas density had a significant influence on these aspects. The volume fraction of sp3 bonding increased with density, whereas that of sp2 bonding initially increased, reached a peak value of 2.52 g/cm3, and then decreased rapidly. Moreover, the extinction coefficients of the ultra-thin a-C films were found to be density-sensitive in the long-wavelength regime. This implies that switching the volume ratio of sp2 to sp3 bonding can effectively alter the transmittances of ultra-thin a-C films, and this can serve as a novel approach toward photonic memory applications. Nevertheless, the electrical resistivity of the ultra-thin a-C films appeared independent of temperature. This implicitly indicates that the electrical switching behavior of a-C films previously utilized for non-volatile storage applications is likely due to an electrically induced effect and not a purely thermal consequence.

show abstract

“…These production protocols include arc-discharge [ 4 ], laser vaporisation [ 5 ], thermal annealing [ 6 ], and thermolysis [ 7 ]. The addition of dopant atoms such as nitrogen [ 8 ] and boron [ 9 ] to the CNO structure adds an additional layer of customisation, enabling the optimisation of CNO structure and composition for particular applications. In particular, the doping of CNOs with heteroatoms can impart luminescence [ 10 ], sensing [ 11 ], and energy storage [ 12 ] properties.…”

Section: Introductionmentioning

confidence: 99%

Supramolecular Functionalisation of B/N Co-Doped Carbon Nano-Onions for Novel Nanocarrier Systems

et al. 2022

View full text Add to dashboard Cite

Boron/nitrogen co-doped carbon nano-onions (BN-CNOs) are spherical nanoparticles that consist of multiple inter-nestled fullerene layers, giving them an onion-like internal structure. They have potential as nanocarriers due to their small size, aqueous dispersibility, and biocompatibility. The non-covalent attachment of a biocompatible polymer to BN-CNOs is a simple and effective method of creating a scaffold for a novel nanocarrier system as it allows for increased aqueous dispersibility whilst preventing the immune system from recognising the particle as a foreign object. The non-covalent approach also preserves the electronic and structural properties of the BN-CNOs. In this study, we attached a hyaluronic acid-phospholipid (HA-DMPE) conjugate polymer to the BN-CNO’s surface to improve its hydrophilicity and provide targetability toward HA-receptor overexpressing cancer cells. To this end, various ratios of HA-DMPE to BN-CNOs were investigated. The resulting supramolecular systems were characterised via UV-Vis absorption and FTIR spectroscopy, dynamic light scattering, and zeta potential techniques. It was found that the HA-DMPE conjugate polymer was permanently wrapped around the BN-CNO nanoparticle surface. Moreover, the resulting BN-CNO/HA-DMPE supramolecular systems displayed enhanced aqueous solubility compared to unfunctionalised BN-CNOs, with excellent long-term stability observed in aqueous dispersions.

show abstract

Manipulation of structural and electronic properties of B-doped carbon nano–onions based on DFT modelling

Cited by 10 publications

References 62 publications

In‐situ Construction of CNTs Decorated Titanium Carbide on Ti Mesh Towards the Synergetic Improvement of Energy Storage Properties for Aqueous Zinc Ion Capacitors

In‐situ Construction of CNTs Decorated Titanium Carbide on Ti Mesh Towards the Synergetic Improvement of Energy Storage Properties for Aqueous Zinc Ion Capacitors

First-principles study of structural and opto-electronic characteristics of ultra-thin amorphous carbon films

Supramolecular Functionalisation of B/N Co-Doped Carbon Nano-Onions for Novel Nanocarrier Systems

Contact Info

Product

Resources

About