Screening for Stable Ternary-Metal MXenes as Promising Anode Materials for Sodium/Potassium-Ion Batteries

Wang, Xianpeng; Zhao, Hao; Zhang, Hao; Wang, Lu; Li, Youyong

doi:10.1021/acs.jpcc.1c07233

Cited by 6 publications

(4 citation statements)

References 53 publications

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“…Additionally, as the Ti 0.75 V 0.75 Cr 0.75 Mo 0.75 C 2 bilayer can contain more Zn atoms in the interlayer, the capacity of the Ti 0.75 V 0.75 Cr 0.75 Mo 0.75 C 2 bilayer with 24 Zn atoms can increase to 769.2 mAh/g (Figure b). The storage capacity of the Ti 0.75 V 0.75 Cr 0.75 Mo 0.75 C 2 nanosheet is smaller than those of 2D α-CP (1108.91 mAh/g) and h-AlC (1221.75 mAh/g), − but it is larger than the reported values of 2D C 2 N (411 mAh/g), V 3 C 2 (269.86–606.42 mAh/g), TiS 2 (239.3 mAh/g), TiSe 2 (130.2 mAh/g), and porous phosphorene (243.31 mAh/g) in Table , ,− and it is also better than those of 2D Cr 3 C 2 (298 mAh/g), VHfMoC 2 (153 mAh/g), TiVC (483 mAh/g), α 1 -BNP 2 (463.34 mAh/g), and ScO 2 (435 mAh/g) ,− , and comparable with Mo 2 CrC 2 (154.88–927.51 mAh/g) . These results suggest that bilayer Ti 0.75 V 0.75 Cr 0.75 Mo 0.75 C 2 with a large interlayer spacing possesses high capacity and is suitable for zinc-ion storage in batteries.…”

Section: Resultsmentioning

confidence: 73%

“…When the adsorbed number of Zn atoms is 24, the calculated OCV value of the Ti 0.75 V 0.75 Cr 0.75 Mo 0.75 C 2 bilayer with Zn 2+ saturation is 0.23 V. The average OCV values for bilayer Ti 0.75 V 0.75 Cr 0.75 Mo 0.75 C 2 and Ti 3 C 2 are 0.63 and 0.54 V, respectively. Table exhibits the comparison of average OCVs, theoretical capacities, and diffusion energy barriers of some 2D anode materials for metal-ion batteries. ,− ,− The average OCV of bilayer Ti 0.75 V 0.75 Cr 0.75 Mo 0.75 C 2 is comparable with the values of 2D Mo 2 CrC 2 ,V 3 C 2 , Cr 3 C 2 , VHfMoC 2 (0.18–0.8 V), and C 2 N (0.26–1.40 V) ,,− in Table and is larger than other recent studies of 2D TiS 2 (∼0.3 V), TiSe 2 (∼0.1 V), α-BNP 2 (0.58 V), Mg 2 MnO 4 (0.6 V), and PC 6 (0.23 V). ,− These results reveal the excellent performance of Ti 0.75 V 0.75 Cr 0.75 Mo 0.75 C 2 nanosheets as an anode material with suitable electric potential for zinc-ion batteries.…”

Section: Resultsmentioning

confidence: 81%

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First-Principles Studies on High-Entropy Ti_0.75V_0.75Cr_0.75Mo_0.75C₂ MXene Nanosheets as Anode Materials in Zinc-Ion Batteries

Zhang,

Shi,

Niu

et al. 2023

ACS Appl. Nano Mater.

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High-entropy MXenes as an emerging subfamily of MXenes have attracted great interest recently in the energy storage field, but the species are modest and related reports are scarce. Herein, the structural, electronic, and adsorption properties of a Ti0.75V0.75Cr0.75Mo0.75C2 high-entropy MXene nanosheet are investigated by density functional theory. The predicted dynamic and thermal stabilities indicate experimental feasibility. The Ti0.75V0.75Cr0.75Mo0.75C2 nanosheet exhibits strong conductivity before and after zinc-ion adsorption. Bilayer Ti0.75V0.75Cr0.75Mo0.75C2 possesses a large interlayer spacing so that it can accommodate a larger amount of zinc ions than bilayer Ti3C2. The effective interactions between zinc ions and bilayer Ti0.75V0.75Cr0.75Mo0.75C2 lead to high adsorption energies and realize the largest and average open circuit voltages (OCVs) of 1.18 and 0.63 V, respectively. With saturated zinc ions, the specific storage capacity of bilayer Ti0.75V0.75Cr0.75Mo0.75C2 reached 769.2 mAh/g. The calculated OCV and storage capacity are superior to those of Ti3C2. The calculated diffusion barriers between 0.18 and 0.29 eV besides the low mean square displacements and small diffusion coefficients indicate the fast kinetics processes of zinc-ion adsorption/desorption. The expansion ratio is merely 5.8%, suggesting a potential long lifetime, and it may realize large numbers of charge/discharge cycles without structural collapse. This work sheds light on the excellent electrochemical properties of the Ti0.75V0.75Cr0.75Mo0.75C2 nanosheet, which are universal for 2D high-entropy MXene family. These results will stimulate further theoretical and experimental studies on the electrochemical performance of 2D high-entropy MXenes.

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Section: Resultsmentioning

confidence: 73%

Section: Resultsmentioning

confidence: 81%

First-Principles Studies on High-Entropy Ti_0.75V_0.75Cr_0.75Mo_0.75C₂ MXene Nanosheets as Anode Materials in Zinc-Ion Batteries

Zhang,

Shi,

Niu

et al. 2023

ACS Appl. Nano Mater.

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“…[19] Besides, the double-metal MXenes, such as Cr 2 TiC 2 and Mo 2 Ti 2 C 3 , were predicted to be more favorable than their monometal counterparts, [20] which has inspired theoretical and experimental investigation of a series of ternary-metal MXenes. [21] Tremendous strategies have been developed to enhance functionalities of MXenes. Based on the design principle and the composition/structure of the materials, the strategies could be classified into four categories: i) microstructure tailoring; ii) surface/interface engineering; iii) heterostructure constructing; and iv) derivatives converting.…”

Section: Strategies To Enhance Functionality Of Mxene-based Materialsmentioning

confidence: 99%

Functional MXene‐Based Materials for Next‐Generation Rechargeable Batteries

et al. 2022

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fuels), such as excessively high temperatures, heavy downpours, severe floods, and droughts. As a response to the climate change, a global coalition for carbon neutrality is committed to be built by 2050 to maintain the sustainability of the global development. An imminent transition of the energy structure from traditional fossil fuels to the renewable energy sources, such as wind, solar, and tide is of great urgency. Due to the intermittent nature of these resources, energy-storage devices, especially the electrochemical energy-storage technologies, are of great significance in ensuring the stability and quality of the energy output. Lithium-ion batteries (LIBs) have been dominating the energy-storage market since its first commercialization in the 1990s. [1] They are currently widely applied in consumable electronics, electric vehicles, and grid-scale energy storage. [2] Yet more concerns have been raised regarding the scarcity and price of the lithium resources in recent years. Therefore, alternative battery technologies based on other metal ions beyond Li ions have been extensively explored. [3] However, finding suitable electrode materials for these batteries to achieve comparative performance to the LIBs remains a challenging task since the charge-carrier metal ions possess much larger ionic radius and stronger interaction with the host materials owing to their multivalent nature. MXenesare seen as an exceptional candidate to reshape the future of energy with their viable surface chemistry, ultrathin 2D structure, and excellent electronic conductivity. The extensive research efforts bring about rapid expansion of the MXene families with enriched functionalities, which significantly boost performance of the existing energy-storage devices. In this review, the strategies that are developed to functionalize the MXene-based materials, including tailoring their microstructure by ions/molecules/polymers-initiated interaction or self-assembly, surface/interface engineering with dopants or functional groups, constructing heterostructures from MXenes with various materials, and transforming them into a series of derivatives inheriting the merits of the MXene precursors are highlighted. Their applications in emerging battery technologies are demonstrated and discussed. With delicate functionalization and structural engineering, MXene-based electrode materials exhibit improved specific capacity and rate capability, and their presence further suppresses and even eliminates dendrite formation on the metal anodes, which lengthens the lifespan of the rechargeable batteries. Meanwhile, MXenes serve as additives for electrolytes, separators, and current collectors. Finally, some future directions worth of exploration to address the remaining challenging issues of MXene-based materials and achieve the nextgeneration high-power and low-cost rechargeable batteries are proposed.The ORCID identification number(s) for the author(s) of this article can be found under https://doi.org/10.1002/adma.202204988.

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“…Seeking appropriate anodes capable of hosting K + is a crucial challenge faced by the research community of PIBs. [19][20] PIBs anode materials can be classified into three main categories according to the reaction mechanism: intercalation-type anode, such as carbonaceous materials; [21][22][23][24][25] alloying-type anode, such as Sn, Sb and Bi; [26][27][28][29] and conversion-type anode, such as metal oxides, sulfides and selenides. [30][31][32] Recently, a new type anode, organic compounds, [33][34][35][36] such as potassium naphthalene-2,6-dicarboxylate, were also discovered by researchers.…”

Section: Development Of Pib Anode Materialsmentioning

confidence: 99%

Sn‐, Sb‐ and Bi‐Based Anodes for Potassium Ion Battery

Pei

Zhao

et al. 2022

The Chemical Record

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Owing to the abundant resources of potassium resources, potassium ion batteries (PIBs) hold great potential in various energy storage devices. However, the poor lifespan of PIBs anodes limit their merchant applications. The exploitation of anode materials with high performance is one of the critical factors to the development of PIBs. Metallic Sn-, Sb-, and Bibased materials, show promising future thanks to their high theoretical capacities and safe working voltage. However, the rapid capacity decay caused by the large K + is still a pivotal challenge. In this review, recent progresses on alloying anodes were summarized. Schemes, such as ultra-small nanoparticles, hetero-element doping, and electrolyte optimization are effective strategies to improve their electrochemical properties. This review provides an outlook on the nanostructures and their synthesis methods for the alloying-type materials, and will stimulate their intensive study for practical application in the near future.

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Screening for Stable Ternary-Metal MXenes as Promising Anode Materials for Sodium/Potassium-Ion Batteries

Cited by 6 publications

References 53 publications

First-Principles Studies on High-Entropy Ti_0.75V_0.75Cr_0.75Mo_0.75C₂ MXene Nanosheets as Anode Materials in Zinc-Ion Batteries

First-Principles Studies on High-Entropy Ti_0.75V_0.75Cr_0.75Mo_0.75C₂ MXene Nanosheets as Anode Materials in Zinc-Ion Batteries

Functional MXene‐Based Materials for Next‐Generation Rechargeable Batteries

Sn‐, Sb‐ and Bi‐Based Anodes for Potassium Ion Battery

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Screening for Stable Ternary-Metal MXenes as Promising Anode Materials for Sodium/Potassium-Ion Batteries

Cited by 6 publications

References 53 publications

First-Principles Studies on High-Entropy Ti0.75V0.75Cr0.75Mo0.75C2 MXene Nanosheets as Anode Materials in Zinc-Ion Batteries

First-Principles Studies on High-Entropy Ti0.75V0.75Cr0.75Mo0.75C2 MXene Nanosheets as Anode Materials in Zinc-Ion Batteries

Functional MXene‐Based Materials for Next‐Generation Rechargeable Batteries

Sn‐, Sb‐ and Bi‐Based Anodes for Potassium Ion Battery

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First-Principles Studies on High-Entropy Ti_0.75V_0.75Cr_0.75Mo_0.75C₂ MXene Nanosheets as Anode Materials in Zinc-Ion Batteries

First-Principles Studies on High-Entropy Ti_0.75V_0.75Cr_0.75Mo_0.75C₂ MXene Nanosheets as Anode Materials in Zinc-Ion Batteries