DFT computation of quantum capacitance of pure and doped niobium nitrides for supercapacitor applications

Bharti,; Ahmed, Gulzar; Kumar, Yogesh; Sharma, Shatendra

doi:10.1016/j.ceramint.2021.03.237

Cited by 11 publications

(5 citation statements)

References 36 publications

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“…Eventually, in contrast to Nb 2 C MXene, niobium nitride MXene emerges as promising electrode material. We highlight that simulated C Q of NbN at negative and positive biases is found to be 834.5 and 1683.7 F/g compared to Nb 4 N and Nb 5 N 6 . The maximum C Q has been observed for Nb 2 N (1196.28 μF/cm 2 at −1 V and 844.8 μF/cm 2 at 0.5 V) and Nb 4 N 3 (174.86 μF/cm 2 ) .…”

Section: Mxenementioning

confidence: 75%

“…We highlight that simulated C Q of NbN at negative and positive biases is found to be 834.5 and 1683.7 F/g compared to Nb 4 N and Nb 5 N 6 . 104 The maximum C Q has been observed for Nb 2 N (1196.28 μF/cm 2 at −1 V and 844.8 μF/cm 2 at 0.5 V) and Nb 4 N 3 (174.86 μF/cm 2 ). 105 Remarkably, increasing the number of layers has profound effects on enhanced C Q for both Nb 2 N and Nb 4 N 3 .…”

Section: Mxenementioning

confidence: 87%

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Quantum Capacitance of Two-Dimensional-Material-Based Supercapacitor Electrodes

Ghosh,

Behera,

Mishra

et al. 2023

Energy Fuels

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Electrochemical energy storage technology has emerged as one of the most viable solutions to tackle the challenge of fossil-fuel-based technology and associated global pollution. Supercapacitors are widely used for high-power applications, and there is tremendous ongoing effort to make them useful for high-energy storage applications. While electrode materials of supercapacitors play a central role in charge storage performance, insights into the contribution from different charge storage mechanisms are crucial from both fundamental and applied aspects. In this context, apart from the electric double layer and fast redox reaction at/near the surface, another pronounced contribution from the electrode is quantum capacitance (C Q). Here, the origin of C Q, how it contributes to the total capacitance, the possible strategies to improve it, and the state-of-art C Q of electrode materials, including carbon, two-dimensional materials, and their composites, are discussed. Although most of the studies on quantifying C Q are theoretical, some case studies on experimental measurements using standard electrochemical techniques are summarized. With an overview and critical analysis of theoretical studies on quantum capacitance of electrode materials, this review critically examines the supercapacitor design strategies, including choosing the right materials and electrolytes. These insights are also relevant to other types of clean energy storage technologies, including metal-ion capacitors and batteries.

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Section: Mxenementioning

confidence: 75%

Section: Mxenementioning

confidence: 87%

Quantum Capacitance of Two-Dimensional-Material-Based Supercapacitor Electrodes

Ghosh,

Behera,

Mishra

et al. 2023

Energy Fuels

View full text Add to dashboard Cite

show abstract

“…Hence, materials with high quantum capacitance are more suitable for fabrication of supercapacitors. So, it becomes important to calculate and study the QC of the materials suggested for supercapacitor applications [9][10][11]. Researchers have tried modifying graphene structure by doping or functionalization [12] to increase its QC value but still the specific capacitance of graphene electrodes is not very high.…”

Section: = + [1]mentioning

confidence: 99%

Study of Quantum Capacitance of Pure and Functionalized Nb₂c and Ti₂c Mxenes for Supercapacitor Applications

et al. 2022

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Supercapacitors in combination with renewable energy sources can provide environment friendly and sustainable energy devices. But due to their lower energy density, they are not able to replace batteries for all commercial applications. Their energy density can be increased by using high quantum capacitance electrodes. MXenes have potential to be used for such electrodes. In present work, density of states, band structure and quantum capacitance (QC) of bare and functionalized niobium carbide and titanium carbide MXenes are studied using DFT simulations. The calculated quantum capacitances of Nb2C and Ti2C show significant values of 324.1 and 246.2 µF/cm2 respectively. Nb2C shows higher value for QC in comparison to Ti2C for both positive as well as negative electrodes. These calculations are also performed for functionalized MXenes using =O, -F and –OH as functional group. Functionalization of MXenes with these groups reduces the QC of Nb2C and Ti2C MXenes at Fermi level.

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“…Hence, large value of QC is required to increase the final capacitance of SC. [30][31][32][33] The capacitance of SCs based on two dimensional MXene materials is therefore, expected to be impacted by QC significantly. Studying their electronic properties and quantum capacitance (QC) is required to suggest experimentalist whether to further explore any particular MXene or not for electrode material.…”

Section: Introductionmentioning

confidence: 99%

Quantum Capacitance of Mo₂N MXene for Supercapacitor Applications

Beniwal,

Kumar,

Gupta

et al. 2024

Macromolecular Symposia

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MXenes for supercapacitor (SC) electrodes is a very promising area of research. Supercapacitors are still behind batteries when to be used as primary energy source due to their low energy densities. Hence, additional research is vital to explore materials like MXenes for SC electrodes. The electronic properties of molybdenum nitride Mo2N are studied and its quantum capacitance (QC) is calculated to explore its potential for SC electrodes. The MXene is found to be metallic in nature. The QC values for Mo2N MXene are extremely high around Fermi level. Maximum value of 746.69 µF cm−2 is achieved which is way higher than that of graphene. The value remains high for the negative bias voltage as well.

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DFT computation of quantum capacitance of pure and doped niobium nitrides for supercapacitor applications

Cited by 11 publications

References 36 publications

Quantum Capacitance of Two-Dimensional-Material-Based Supercapacitor Electrodes

Quantum Capacitance of Two-Dimensional-Material-Based Supercapacitor Electrodes

Study of Quantum Capacitance of Pure and Functionalized Nb₂c and Ti₂c Mxenes for Supercapacitor Applications

Quantum Capacitance of Mo₂N MXene for Supercapacitor Applications

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DFT computation of quantum capacitance of pure and doped niobium nitrides for supercapacitor applications

Cited by 11 publications

References 36 publications

Quantum Capacitance of Two-Dimensional-Material-Based Supercapacitor Electrodes

Quantum Capacitance of Two-Dimensional-Material-Based Supercapacitor Electrodes

Study of Quantum Capacitance of Pure and Functionalized Nb2c and Ti2c Mxenes for Supercapacitor Applications

Quantum Capacitance of Mo2N MXene for Supercapacitor Applications

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Study of Quantum Capacitance of Pure and Functionalized Nb₂c and Ti₂c Mxenes for Supercapacitor Applications

Quantum Capacitance of Mo₂N MXene for Supercapacitor Applications