Structural, electronic properties, and quantum capacitance of B, N and P-doped armchair carbon nanotubes

Mousavi-Khoshdel, S. Morteza; Jahanbakhsh-bonab, Parisa; Targholi, Ehsan

doi:10.1016/j.physleta.2016.07.067

Cited by 63 publications

(39 citation statements)

References 21 publications

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“…The DOS of considered objects was constructed on the base of the band structure with a grid separation of 0.01. The technique of QC calculation by the SCC DFTB 2 method was verified on the example of CNT (6,6) and has shown a satisfactory result with the GGA‐PW91 exchange‐correlation functional (the difference in the QC does not exceed 5%) . We also note that the obtained dependence of CNT's QC for matches with the experimental charge/discharge curve …”

Section: Methodssupporting

confidence: 53%

“…We calculated the quantum capacitance C q of CNTs by using the following expression:

C_{q} ((), V) = \frac{1}{mV} \int_{0}^{V} italiceD ((), E_{F} - e V^{'}) d V^{'}

where m is mass of an object, V is bias calculated as the change of the Fermi level with a change in the object's charge, e is elementary charge, D is DOS under applied bias, and E F is Fermi level. Optimization of structures was performed by the SCC DFTB 2 method on the software DFTB+ .…”

Section: Methodsmentioning

confidence: 99%

“…The occurrence of various defects, as well as addition of impurities to an object, leads to a change in its band structure, and therefore to a change in the QC . For example, the integrated QC of N‐doped and B‐doped CNTs shows a significant improvement compared to pure CNTs, especially with negative and positive bias …”

Section: Introductionmentioning

confidence: 99%

“…[16] For example, the integrated QC of N-doped and B-doped CNTs shows a significant improvement compared to pure CNTs, especially with negative and positive bias. [17] For composites containing maghemite, in addition to the QC, the Faradaic component should make a significant contribution to the overall level of the accumulated charge due to the electrochemical process with a corresponding change in the chemical composition of the electrode.…”

mentioning

confidence: 99%

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Increase of γ‐Fe₂O₃/CNT composite quantum capacitance by structural design for performance optimization of electrode materials

Shunaev

Ushakov

Glukhova

2020

Int J of Quantum Chemistry

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Performance optimization of electrode materials for lithium‐ion batteries is one the most important scientific problems. In this paper, we suggest structural design of γ‐Fe2O3/CNT composite for increase of its quantum capacitance that is required by modern energy storage devices capable of quick transfer or accumulation of energy and ensuring long‐term autonomous operation. For this goal, we investigate the specific quantum capacitance of the γ‐Fe2O3/CNT composites with a different content of maghemite by quantum chemical methods. The content of maghemite is varied by length of CNTs as well as by number of γ‐Fe2O3 unit cell the weight ratio equals 13.71%, 20.74%, 26.69%, and 34.30%. It is found that the quantum capacitance grows with increasing maghemite concentration. Calculations show that the value of QC at the Fermi level for γ‐Fe2O3/CNT is correlated with the theoretical specific capacity of the material. Proposed in this work approach to calculating the quantum capacitance with further analysis of its dependence on voltage can be an effective tool for optimizing the content of the composite with the aim of balancing the Faradaic and non‐Faradaic component of its functional activity.

show abstract

Section: Methodssupporting

confidence: 53%

“…We calculated the quantum capacitance C q of CNTs by using the following expression:

C_{q} ((), V) = \frac{1}{mV} \int_{0}^{V} italiceD ((), E_{F} - e V^{'}) d V^{'}

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

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Increase of γ‐Fe₂O₃/CNT composite quantum capacitance by structural design for performance optimization of electrode materials

Shunaev

Ushakov

Glukhova

2020

Int J of Quantum Chemistry

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“…The high specific capacitance of CNTs could also be obtained with the incorporation of heteroatoms such as N [61,[78][79][80][81][82][83][84][85][86][87], B [86][87][88][89], P [86,90], and F [91]. The type of defect created by the heteroatom influences the kind of conduction generated ranging from n-type transport (N substitution doping) to p-type conduction (B substitution of boron in lattice) [92].…”

Section: Covalent Modification Of Carbon Nanotubes and Their Capacitamentioning

confidence: 99%

Recent Progress on Electrochemical Capacitors Based on Carbon Nanotubes

Grądzka¹,

Winkler²

2018

Carbon Nanotubes - Recent Progress

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This review is focused on the theoretical and practical aspects of electrochemical c a p a c i t o r sb a s e do nc a r b o nn a n o t u b e s .I np articular, recent improvements in the capacitance properties of the systems are discussed. In the first part, the charge storage mechanisms of the electrochemical capacitors are briefly described. The next part of the review is devoted to the capacitance properties of pristine single-and multi-walled carbon nanotubes. The major portion of the review is focused on the capacitance properties of modified carbon nanotubes. The electrochemical properties of nanotubes with boron, nitrogen, and other atoms incorporated into the carbon network structure as well as nanotubes modified with different functional groups are discussed. Special attention is paid to the composites of carbon nanotubes and conducting polymers, transition metal oxides, carbon nanostructures, and carbon gels. In all cases, the influences of different parameters such as porosity, structure of the electroactive layer, conductivity of the layer, nature of the heteroatoms, solvent and supporting electrolyte on the capacitance performance of hybrid materials are discussed. Finally, the capacitance properties of different systems containing carbon nanotubes are compared and summarized.

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A Review of Heteroatom Doped Materials for Advanced Lithium–Sulfur Batteries

Wang

Han

2021

Adv Funct Materials

177

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High theoretical capacity and high energy density make lithium sulfur (Li‐S) batteries a competitive candidate for next‐generation energy storage systems. However, achieving the practical application of Li‐S batteries is still a huge challenge due to some inevitable obstacles. Poor conductivity of active sulfur, large volume expansion of cathode, and severe shuttle effect of lithium polysulfides (LiPSs) greatly limit the capacity of cells and lead to unsatisfied cycle performance. Therefore, various sulfur host materials have been proposed and investigated, which should possess good conductivity, porous structure, and strong immobilization capability for LiPSs. Unfortunately, it is incompetent to cover all the advantages mentioned above for pristine materials. Heteroatom doping fundamentally manipulates the electronic structure and polarity of materials, leading to some unprecedented properties, and subsequent enhancement in electrochemical performance. This review systematically summarizes the recent progress of heteroatom (metal single atom and non‐metal atom) doping in various materials including carbon materials, graphitic carbon nitride (g‐C3N4), and metal compounds as the ideal sulfur host. Furthermore, the relationship between the unique features of sulfur host materials originated from heteroatom doping and enhanced performance of cells is comprehensively discussed.

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Structural, electronic properties, and quantum capacitance of B, N and P-doped armchair carbon nanotubes

Cited by 63 publications

References 21 publications

Increase of γ‐Fe₂O₃/CNT composite quantum capacitance by structural design for performance optimization of electrode materials

Increase of γ‐Fe₂O₃/CNT composite quantum capacitance by structural design for performance optimization of electrode materials

Recent Progress on Electrochemical Capacitors Based on Carbon Nanotubes

A Review of Heteroatom Doped Materials for Advanced Lithium–Sulfur Batteries

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Structural, electronic properties, and quantum capacitance of B, N and P-doped armchair carbon nanotubes

Cited by 63 publications

References 21 publications

Increase of γ‐Fe2O3/CNT composite quantum capacitance by structural design for performance optimization of electrode materials

Increase of γ‐Fe2O3/CNT composite quantum capacitance by structural design for performance optimization of electrode materials

Recent Progress on Electrochemical Capacitors Based on Carbon Nanotubes

A Review of Heteroatom Doped Materials for Advanced Lithium–Sulfur Batteries

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Increase of γ‐Fe₂O₃/CNT composite quantum capacitance by structural design for performance optimization of electrode materials

Increase of γ‐Fe₂O₃/CNT composite quantum capacitance by structural design for performance optimization of electrode materials