Electronic structures and quantum capacitance of monolayer and multilayer graphenes influenced by Al, B, N and P doping, and monovacancy: Theoretical study

Hirunsit, Pussana; Liangruksa, Monrudee; Khanchaitit, Paisan

doi:10.1016/j.carbon.2016.07.005

Cited by 109 publications

(59 citation statements)

References 66 publications

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“…The question arises: How to increase the QC? A number of theoretical works demonstrate that an increase in the QC of carbon materials is possible by the adsorption of metal atoms and some nonmetals on their surface or by creating vacancy defects [15][16][17]. These theoretical results are confirmed by experimental works [18,19], which show that modified CNTs have a much larger capacity in comparison to pure CNTs.…”

Section: Introductionmentioning

confidence: 80%

A New Composite Material on the Base of Carbon Nanotubes and Boron Clusters B12 as the Base for High-Performance Supercapacitor Electrodes

Kolosov

Glukhova

2021

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We explore the quantum capacitance, stability, and electronic properties of single-walled carbon nanotubes decorated with B12 icosahedral boron clusters by first-principle calculation methods implemented in the SIESTA code. After the optimization of the built supercells, the B12 clusters formed bonds with the walls of the carbon nanotubes and demonstrated metallic properties in all cases. The network of carbon nanotubes with its large area and branched surface is able to increase the capacity of the electric double-layer capacity, but the low quantum capacity of each nanotube in this network limits its application in supercapacitors. We found that the addition of boron clusters to both the outer and inner walls increased the quantum capacitance of carbon nanotubes. The calculation of the transmission function near the Fermi energy showed an increase in the conductivity of supercells. It was also found that an increase in the concentration of boron clusters in the structure led to a decrease in the heat of formation that positively affects the stability of supercells. The calculation of the specific charge density showed that with an increase in the boron concentration, the considered material demonstrated the properties of an asymmetric electrode.

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Section: Introductionmentioning

confidence: 80%

A New Composite Material on the Base of Carbon Nanotubes and Boron Clusters B12 as the Base for High-Performance Supercapacitor Electrodes

Kolosov

Glukhova

2021

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“…An effective strategy to construct novel electrode materials with high energy storage density has been illustrated by Li et al, 367 using N-doped graphene quantum dots for high-performance exible supercapacitors. Song et al 368 and many other researchers [369][370][371][372][373][374][375][376][377][378] investigated graphene oxide as a supercapacitor electrode material to study the quantum capacitance by means of DFT studies. These observations may shed light on developing new theoretical models based on DFT studies for the improvement of the energy density of carbon-based supercapacitors.…”

Section: Nanostructured Materials For Advanced Supercapacitorsmentioning

confidence: 99%

Progress in supercapacitors: roles of two dimensional nanotubular materials

et al. 2020

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“…For example, graphene can produce C Q easily when used as the electrode material in EDLCs . When its structure is modified by heteroatom doping, the value of C Q can be enlarged significantly . Mousavi‐Khoshdel et al.…”

Section: Computational Investigation and Design Of 2 D Materialsmentioning

confidence: 99%

2 D Materials for Electrochemical Energy Storage: Design, Preparation, and Application

Cui

Guo

et al. 2020

ChemSusChem

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Electrochemical energy storage is a promising route to relieve the increasing energy and environment crises, owing to its high efficiency and environmentally friendly nature. However, it is still challenging to realize its widespread application because of unsatisfactory electrode materials, with either high cost or poor activity and new electrode materials are urgently needed. Two‐dimensional (2 D) materials are possible candidates, owing to their unique geometry and physicochemical properties. This Review summarizes the latest advances in the development of 2 D materials for electrochemical energy storage. Computational investigation and design of 2 D materials are first introduced, and then preparation methods are presented in detail. Next, the application of such materials in supercapacitors, alkali metal‐ion batteries, and metal–air batteries are summarized comprehensively. Finally, the challenges and perspectives are discussed to offer a guideline for future exploration of high‐efficiency 2 D materials for electrochemical energy storage.

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Electronic structures and quantum capacitance of monolayer and multilayer graphenes influenced by Al, B, N and P doping, and monovacancy: Theoretical study

Cited by 109 publications

References 66 publications

A New Composite Material on the Base of Carbon Nanotubes and Boron Clusters B12 as the Base for High-Performance Supercapacitor Electrodes

A New Composite Material on the Base of Carbon Nanotubes and Boron Clusters B12 as the Base for High-Performance Supercapacitor Electrodes

Progress in supercapacitors: roles of two dimensional nanotubular materials

2 D Materials for Electrochemical Energy Storage: Design, Preparation, and Application

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