Influence of N-doped concentration on the electronic properties and quantum capacitance of Hf2CO2 MXene

Liu, Mingzhu; Li, Xiao‐Hong; Yan, Hai-Tao; Zhang, Rui-Zhou; Cui, Hong‐Ling

doi:10.1016/j.vacuum.2023.111826

Cited by 10 publications

(6 citation statements)

References 54 publications

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“…This can further be used to predict several parameters, such as conductivity, bonding energy, elastic properties, etc., without knowing the higher-order fundamental properties of the material. 141,142 Liu et al reported the quantum capacitance and electronic properties of MXenes using DFT theory. 141 However, these methods are computationally very demanding and consume vast processing hours.…”

Section: Computational Methods In Skinlike Mxene Electrodesmentioning

confidence: 99%

“…141,142 Liu et al reported the quantum capacitance and electronic properties of MXenes using DFT theory. 141 However, these methods are computationally very demanding and consume vast processing hours. They generate massive data, which are tedious to store, process and analyze-for instance, Venturi et al screened 24 000 MXene structures to determine their underlying design principles.…”

Section: Computational Methods In Skinlike Mxene Electrodesmentioning

confidence: 99%

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A review on accelerated development of skin-like MXene electrodes: from experimental to machine learning

et al. 2023

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Section: Computational Methods In Skinlike Mxene Electrodesmentioning

confidence: 99%

Section: Computational Methods In Skinlike Mxene Electrodesmentioning

confidence: 99%

A review on accelerated development of skin-like MXene electrodes: from experimental to machine learning

et al. 2023

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“…By enhancing the N-doping concentration, the red shift of the valence bands of C p, Hf d, O p, and Hf p states progressively increased . In an aqueous system, for specific electrode materials, 100% of the n-doped concentration and 89% of PH systems are suitable . Topologically nontrivial semimetal and semiconductor MXenes consist of 4d and 5d heavy metals, and these types of MXenes can be symbolized as M 2 CO 2 (M = Mo, W) and M / 2 M // C 2 O 2 (M / =Mo, W; M // =Ti, Zr, W).…”

Section: Properties Of Mxenesmentioning

confidence: 99%

MXene: A Roadmap to Sustainable Energy Management, Synthesis Routes, Stabilization, and Economic Assessment

Mim,

Habib,

Farabi

et al. 2024

ACS Omega

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MXenes with their wide range of tunability and good surface chemistry provide unique and distinctive characteristics offering potential employment in various aspects of energy management applications. These high-performance materials have attracted considerable attention in recent decades due to their outstanding characteristics. In the literature, most of the work is related to specific methods for the preparation of MXenes. In this Review, we present a detailed discussion on the synthesis of MXenes through different etching routes involving acids, such as hydrochloric acid, hydrofluoric acid, and lithium fluoride, and non-acidic alkaline solution, electrochemical, and molten salt methods. Furthermore, a concise overview of the different structural, optical, electronic, and magnetic properties of MXenes is provided corresponding to their role in supporting high thermal, chemical, mechanical, environmental, and electrochemical stability. Additionally, the role of MXenes in maintaining the thermal management performance of photovoltaic thermal systems (PV/T), wearable light heaters, solar water desalination, batteries, and supercapacitors is also briefly discussed. A techno-economic and life cycle analysis of MXenes is provided to analyze their sustainability, scalability, and commercialization to facilitate a comprehensive array of energy management systems. Lastly, the technology readiness level of MXenes is defined, and future recommendations for MXenes are provided for their further utilization in niche applications. The present work strives to link the chemistry of MXenes to process economics for energy management applications.

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“…Liu et al also computationally investigated the effect of N doping concentration on the electronic properties and C Q of Hf 2 CO 2 [ 118 ]. Based on the calculation results, the C Q of Hf 2 CO 2 systems with doping concentrations of 11%, 22%, 33%, and 44% are relatively low at negative bias.…”

Section: Research Progress Of 2d Electrode Materials For Edlcsmentioning

confidence: 99%

“…Thus, it indicates that the N-doping concentration also changes the C Q of Hf 2 CO 2 monolayer. ( Figure 5 c) Subsequently, Liu et al further investigated the maximum C Q of PH and the doped systems at different temperatures [ 118 ]. They noted that the maximum C Q decreased with increasing temperature for all systems except PH-22%.…”

Section: Research Progress Of 2d Electrode Materials For Edlcsmentioning

confidence: 99%

Theoretical Studies on the Quantum Capacitance of Two-Dimensional Electrode Materials for Supercapacitors

et al. 2023

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In recent years, supercapacitors have been widely used in the fields of energy, transportation, and industry. Among them, electrical double-layer capacitors (EDLCs) have attracted attention because of their dramatically high power density. With the rapid development of computational methods, theoretical studies on the physical and chemical properties of electrode materials have provided important support for the preparation of EDLCs with higher performance. Besides the widely studied double-layer capacitance (CD), quantum capacitance (CQ), which has long been ignored, is another important factor to improve the total capacitance (CT) of an electrode. In this paper, we survey the recent theoretical progress on the CQ of two-dimensional (2D) electrode materials in EDLCs and classify the electrode materials mainly into graphene-like 2D main group elements and compounds, transition metal carbides/nitrides (MXenes), and transition metal dichalcogenides (TMDs). In addition, we summarize the influence of different modification routes (including doping, metal-adsorption, vacancy, and surface functionalization) on the CQ characteristics in the voltage range of ±0.6 V. Finally, we discuss the current difficulties in the theoretical study of supercapacitor electrode materials and provide our outlook on the future development of EDLCs in the field of energy storage.

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Influence of N-doped concentration on the electronic properties and quantum capacitance of Hf2CO2 MXene

Cited by 10 publications

References 54 publications

A review on accelerated development of skin-like MXene electrodes: from experimental to machine learning

A review on accelerated development of skin-like MXene electrodes: from experimental to machine learning

MXene: A Roadmap to Sustainable Energy Management, Synthesis Routes, Stabilization, and Economic Assessment

Theoretical Studies on the Quantum Capacitance of Two-Dimensional Electrode Materials for Supercapacitors

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