Metallic Monolayer Ta2CS2: An Anode Candidate for Li+, Na+, K+, and Ca2+ Ion Batteries

Wu, Maokun; Xin, Baoping; Yang, Wen; Dong, Hong; Cheng, Yahui; Wang, Weichao; Lu, Feng; Wang, Wei-Hua; Liu, Hui

doi:10.1021/acsaem.0c01748

Cited by 29 publications

(19 citation statements)

References 63 publications

(106 reference statements)

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“…In contrast, B 3 N, B 4 N, and B 5 N have a shallow E bar of 0.47, 0.38 (Figure S6), and 0.61 eV, which are comparable with the commercially used anodes of graphite (0.57 eV) and Li 4 Ti 5 O 12 (0.30–0.48 eV) . Nevertheless, these values are higher than Ca 2 C (0.03 eV), BC 3 (0.34 eV), Ta 2 CS 2 (0.21 eV), and MoC 2 (0.15 eV) while being lower than SiC (0.77 eV) and phosphorene (0.76 eV), as shown in Figure d. To this end, ways to reduce the Li-ion hopping resistance in the B x N electrode should be taken for their practical application.…”

Section: Resultsmentioning

confidence: 99%

Two-Dimensional Boron-Rich Monolayer B_xN as High Capacity for Lithium-Ion Batteries: A First-Principles Study

Zhou

Chen

Shu

et al. 2021

ACS Appl. Mater. Interfaces

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Owing to lightweight, abundant reserves, low cost, and nontoxicity, B-based two-dimensional (2D) materials, e.g., borophene, exhibit great potential as new anode materials with higher energy density for Li-ion batteries (LIBs). However, exfoliation of borophene from the Ag substrate remains the most daunting challenge due to their strong interfacial interactions, significantly restricting its practical applications. In this study, through first-principles swarm-intelligence structure calculations, we have found several Boron-rich boron nitride B x N materials (x = 2, 3, 4, and 5) with increased stability and weakened interactions with the Ag(111) substrate compared with δ6-borophene. A high cohesive energy and superior dynamical, thermodynamic, and mechanical stability provide strong feasibility for their experimental synthesis. The obtained B x N materials exhibit a high mechanical strength (94−226 N/m) and low interfacial bonding with the Ag substrate, from −0.043 to −0.054 eV Å −2 , significantly smaller than that of δ6-borophene. Among them, B 3 N and B 5 N exhibit not only a remarkably high storage capacity of 1805−3153 mAh/g but also a low barrier energy and open-circuit voltage. Moreover, B 2 N showed a cross-sheet motion with a low barrier of 0.24 eV, which is unique compared with the in-plane diffusion in most other 2D electrode materials restricted by their quasi-flat geometry. B x N also exhibits excellent cyclability with improved metallic conductivity upon Li-ion intercalation, showing great potential in LIB applications. This study opens up a new avenue to explore B-rich 2D electrode materials in energy applications and provide instructive insights into borophene functionalization and exfoliation.

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Section: Resultsmentioning

confidence: 99%

Two-Dimensional Boron-Rich Monolayer B_xN as High Capacity for Lithium-Ion Batteries: A First-Principles Study

Zhou

Chen

Shu

et al. 2021

ACS Appl. Mater. Interfaces

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“…Er et al studied the energy storage of a variety of metal ions, including Li, Na, K, and Ca, on Ti 3 C 2 MXene monolayers by first-principles calculations and revealed the cation storage mechanisms of MXenes on the atomic scale . Recently, Wu et al provided a fundamental insight into Ta 2 CS 2 in the field of energy conversion and storage …”

Section: Introductionmentioning

confidence: 99%

Two-Dimensional V₂N MXene Monolayer as a High-Capacity Anode Material for Lithium-Ion Batteries and Beyond: First-Principles Calculations

et al. 2022

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Two-dimensional metallic electrode materials with high energy density and excellent rate capability are crucial in rechargeable ion batteries. In this work, two-dimensional V 2 N MXene monolayer has been predicted to be an attractive candidate anode material for rechargeable lithium, sodium, and magnesium ion batteries by first-principles calculations. We observe that V 2 N monolayer is a metallic compound. The ion diffusion barriers on V 2 N monolayer are predicted to be 0.025, 0.014, 0.004, and 0.058 eV for Li, Na, K, and Mg ions, respectively, which are rather low on the state-of-the-art two-dimensional energy storage materials. In addition, the calculated theoretical capacities of V 2 N MXene monolayer are 925 mAh/g for Li ion, 463 mAh/g for Na ion, and 1850 mAh/g for Mg ion. The capacity of Li ions on V 2 N monolayer is much higher than that of Li ions on the conventional anode graphite, and the extralarge capacity for Mg ions on V 2 N monolayer is ascribed to the two-electron reaction and multilayer adsorption of Mg ions. Last, the average open circuit voltages of the V 2 N MXene monolayer are also calculated to be 0.32 V for Li ions, 0.24 V for Na ions, and 0.34 V for Mg ions. These results provide a fundamental insight into electrochemical energy storage applications of two-dimensional V 2 N MXene monolayer as a suitable candidate anode material for rechargeable Li, Na, and Mg ion batteries on the atomic scale.

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“…Developing rechargeable batteries with high energy density and long cycle lifetime is critically required with the rapid development of electric vehicles and portable electronic devices. − Compared with conventional lithium-ion batteries using graphite as the anode, the theoretical specific capacity of lithium (Li) metal is as high as 3860 mA h/g, which is over 10 times higher than that of graphite (372 mA h/g). Meanwhile, Li metal possesses the lowest electrochemical potential (−3.04 V vs the standard hydrogen electrode), which ensures maximum output voltage. , Thus, Li metal is considered to be one of the most promising anode candidates in next-generation energy storage devices. , However, practical applications of the Li metal anode are still hindered by some critically challenging issues.…”

Section: Introductionmentioning

confidence: 99%

Two-Dimensional Protective Layers of MX₃ to Stabilize Lithium and Sodium Metal Anodes

Cui

Yang

et al. 2021

ACS Appl. Energy Mater.

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The development of metal anodes is severely restricted by challenges such as dendrite growth, uncontrolled interface reactivity, and huge volume change in energy storage devices. Inserting ideal two-dimensional (2D) protective layers with matched mechanical performance and fast ionic transport character is an effective strategy to stabilize metal anodes. Herein, a family of 2D metal trihalides MX3 (ScCl3, ScBr3, ScI3, YCl3, YBr3, and YI3) with natural atomic pore structures have been explored to examine the protective performance for the Li (Na) metal anode by utilizing first-principles calculations. The theoretical results indicate that 2D MX3/Li (Na) systems are energetically stable by analyzing the binding energies. A Young’s modulus of ∼14.68–29.61 GPa and the high shear modulus of pristine 2D MX3 materials are suitable to ensure close contact and inhibit dendrite formation compared with conventional inorganic solid electrolytes. In addition, the introduction of metal anodes has a negative effect on the stiffness of the pristine 2D MX3. Nevertheless, critical strain can be achieved by about ∼12%. Furthermore, the energy barriers within ∼0.37–0.63 eV for ionic transport through monolayer MX3 at the MX3/Li (Na) interface demonstrate fast ionic transport. These theoretical results provide fundamental guidance for 2D MX3 materials with excellent mechanical performance and fast ionic transport as the ideal protective layers to achieve a high-performance Li (Na) metal anode in the relevant energy storage systems.

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Metallic Monolayer Ta₂CS₂: An Anode Candidate for Li⁺, Na⁺, K⁺, and Ca²⁺ Ion Batteries

Cited by 29 publications

References 63 publications

Two-Dimensional Boron-Rich Monolayer B_xN as High Capacity for Lithium-Ion Batteries: A First-Principles Study

Two-Dimensional Boron-Rich Monolayer B_xN as High Capacity for Lithium-Ion Batteries: A First-Principles Study

Two-Dimensional V₂N MXene Monolayer as a High-Capacity Anode Material for Lithium-Ion Batteries and Beyond: First-Principles Calculations

Two-Dimensional Protective Layers of MX₃ to Stabilize Lithium and Sodium Metal Anodes

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Metallic Monolayer Ta2CS2: An Anode Candidate for Li+, Na+, K+, and Ca2+ Ion Batteries

Cited by 29 publications

References 63 publications

Two-Dimensional Boron-Rich Monolayer BxN as High Capacity for Lithium-Ion Batteries: A First-Principles Study

Two-Dimensional Boron-Rich Monolayer BxN as High Capacity for Lithium-Ion Batteries: A First-Principles Study

Two-Dimensional V2N MXene Monolayer as a High-Capacity Anode Material for Lithium-Ion Batteries and Beyond: First-Principles Calculations

Two-Dimensional Protective Layers of MX3 to Stabilize Lithium and Sodium Metal Anodes

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Metallic Monolayer Ta₂CS₂: An Anode Candidate for Li⁺, Na⁺, K⁺, and Ca²⁺ Ion Batteries

Two-Dimensional Boron-Rich Monolayer B_xN as High Capacity for Lithium-Ion Batteries: A First-Principles Study

Two-Dimensional Boron-Rich Monolayer B_xN as High Capacity for Lithium-Ion Batteries: A First-Principles Study

Two-Dimensional V₂N MXene Monolayer as a High-Capacity Anode Material for Lithium-Ion Batteries and Beyond: First-Principles Calculations

Two-Dimensional Protective Layers of MX₃ to Stabilize Lithium and Sodium Metal Anodes