Ternary transition metal chalcogenides Ti2PX2 (X = S, Se, Te) anodes for high performance metal-ion batteries: A DFT study

Ge, Baoxin; Chen, Biyi; Li, Longhua

doi:10.1016/j.apsusc.2021.149177

Cited by 47 publications

(21 citation statements)

References 64 publications

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“…Generally speaking, BeB 2 and MgB 2 are superior to the buckled and flat borophene as anodes materials. The maximum percentage changes of the lattice parameters of the BeB 2 and MgB 2 monolayers are −1.66 and 1.75%, respectively, which are much lower than those of Si 3 C (3.54%), Ti 2 PTe 2 (6.85%), and graphite (∼10%), implying that the BeB 2 and MgB 2 structures have ultrahigh geometric stability and safety during the lithiation/delithiation process. , …”

Section: Resultsmentioning

confidence: 87%

“…The maximum percentage changes of the lattice parameters of the BeB 2 and MgB 2 monolayers are −1.66 and 1.75%, respectively, which are much lower than those of Si 3 C (3.54%), Ti 2 PTe 2 (6.85%), and graphite (∼10%), implying that the BeB 2 and MgB 2 structures have ultrahigh geometric stability and safety during the lithiation/delithiation process. 25,63 The lithiation process could form clusters and cause Li dendrite nucleation, leading to battery failure. Therefore, for such a high Li adsorption concentration, it is necessary to deeply explore whether Li atoms will form clusters on the BeB 2 and MgB 2 surfaces.…”

Section: Resultsmentioning

confidence: 99%

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Two-Dimensional BeB₂ and MgB₂ as High Capacity Dirac Anodes for Li-Ion Batteries: A DFT Study

et al. 2022

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The development of anode materials with good stability, high capacity, and excellent electrical conductivity is an important challenge for high-performance Li-ion batteries. Herein, the feasibility of BeB2 and MgB2 monolayers as Li-ion batteries anode materials has been theoretically investigated. The simulation results reveal that the BeB2 and MgB2 monolayers maintain good electrical conductivity throughout the lithiation process. Meanwhile, the Li–BeB2 and Li–MgB2 systems exhibit small changes in lattice (−1.66 and 1.75%) during the lithiation/delithiation process showing good cycle stability. The BeB2 and MgB2 monolayers exhibit high energy density for Li adsorption due to the high storage capacities (1749.8 and 1750.9 mAh g–1) and low average open-circuit voltage (0.333 and 0.697 V). The Li storage capacities of BeB2 and MgB2 are 4.5 times higher than that of the commercial anode material graphite. These results demonstrate that BeB2 and MgB2 monolayers can be used as promising alternative anode materials with high energy density for Li-ion batteries.

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Section: Resultsmentioning

confidence: 87%

Section: Resultsmentioning

confidence: 99%

Two-Dimensional BeB₂ and MgB₂ as High Capacity Dirac Anodes for Li-Ion Batteries: A DFT Study

et al. 2022

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“…67 After four layers of Na adsorption, the interlayer separation in CoS anti-MXene increased to 11.556 Å, corresponding to an expansion of 266% (shown in Figure S8), which is comparable to the ~268% expansion observed in Ti3N 2 O 2 MXene bilayers 68 after five-layer Na adsorption, and many other 2D-materials. [68][69][70][71][72][73] Therefore, it can be concluded that the thickness expansion of anti-MXenes is similar to that of the other MXene materials that are proposed for battery applications and is negligible compared to graphite.…”

Section: Specific Charge Capacity and Sodiation Voltagementioning

confidence: 74%

Cobalt anti-MXenes as Promising Anode Materials for Sodium-ion Batteries

Banerjee

Ghosh

Reddy

et al. 2022

Preprint

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The current electric vehicle market is entirely dominated by lithium-ion batteries (LIBs). However, due to the limited and unequal distribution of LIB raw materials on earth, there is a continuous effort to design alternate storage devices. Among the alternatives to LIBs, sodium-ion batteries (NIBs) are at the forefront because sodium resources are ubiquitous worldwide and virtually inexhaustible. However, one of the major drawbacks of the NIBs is their low specific charge capacity. Since the specific charge capacity of a cell can be improved by increasing the specific charge capacity of the anode material, there is a constant effort to find suitable anode materials. Recent studies suggested that cobalt-boride (CoB) anti-MXene material (a newly discovered two-dimensional material) can yield superior specific charge capacities for LIBs than traditional graphite-based anodes. Inspired by these findings, in this work, we considered six cobalt-based anti-MXene materials (Co-anti-MXenes), namely, CoAs, CoB, CoP, CoS, CoSe, and CoSi, and examined their competency as anode materials for NIBs. Our findings suggest that Co-anti-MXenes possess superior specific charge capacities (~ 390–590 mAh/g) than many well-studied anode materials like MoS2 (146 mAh/g), Cr2C (276 mAh/g), expanded graphite (284 mAh/g), etc. Moreover, their greater affinity (-0.55 to -1.16 eV) to Na atoms, along with reasonably small diffusion energy barriers (0.32 to 0.59 eV) and low average sodiation voltages (0.2 to 0.64 V), suggest that these Co-anti-MXenes can serve as excellent anode materials for NIBs.

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“…Owing to these properties, we believe that Ta 2 NiSe 7 has a strong potential to be a competitive candidate for future interconnect materials. Furthermore, we anticipate that our work will become a tempting motivation to unveil the properties of diverse ternary transition metal chalcogenides. ,− …”

Section: Discussionmentioning

confidence: 99%

High Breakdown Current Density in Quasi-1D van der Waals Layered Material Ta₂NiSe₇

Yoon

Jeon

Choi

et al. 2021

ACS Appl. Mater. Interfaces

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We synthesized ternary composition chalcogenide Ta 2 NiSe 7 , a quasi-one-dimensional (Q1D) material with excellent crystallinity. To utilize the excellent electrical conductivity property of Ta 2 NiSe 7 , the breakdown current density (J BD ) according to thickness change through mechanical exfoliation was measured. It was confirmed that as the thickness decreased, the maximum breakdown voltage (V BD ) increased, and at 18 nm thickness, 35 MA cm −2 of J BD was measured, which was 35 times higher than that of copper, which is commonly used as an interconnect material. By optimization of the exfoliation process, it is expected that through a theoretical model fitting, the J BD can be increased to about 356 MA cm −2 . It is expected that the low-dimensional materials with ternary compositions proposed through this experiment can be used as candidates for current-carrying materials that are required for the miniaturization of various electronic devices.

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Ternary transition metal chalcogenides Ti2PX2 (X = S, Se, Te) anodes for high performance metal-ion batteries: A DFT study

Cited by 47 publications

References 64 publications

Two-Dimensional BeB₂ and MgB₂ as High Capacity Dirac Anodes for Li-Ion Batteries: A DFT Study

Two-Dimensional BeB₂ and MgB₂ as High Capacity Dirac Anodes for Li-Ion Batteries: A DFT Study

Cobalt anti-MXenes as Promising Anode Materials for Sodium-ion Batteries

High Breakdown Current Density in Quasi-1D van der Waals Layered Material Ta₂NiSe₇

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Ternary transition metal chalcogenides Ti2PX2 (X = S, Se, Te) anodes for high performance metal-ion batteries: A DFT study

Cited by 47 publications

References 64 publications

Two-Dimensional BeB2 and MgB2 as High Capacity Dirac Anodes for Li-Ion Batteries: A DFT Study

Two-Dimensional BeB2 and MgB2 as High Capacity Dirac Anodes for Li-Ion Batteries: A DFT Study

Cobalt anti-MXenes as Promising Anode Materials for Sodium-ion Batteries

High Breakdown Current Density in Quasi-1D van der Waals Layered Material Ta2NiSe7

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Two-Dimensional BeB₂ and MgB₂ as High Capacity Dirac Anodes for Li-Ion Batteries: A DFT Study

Two-Dimensional BeB₂ and MgB₂ as High Capacity Dirac Anodes for Li-Ion Batteries: A DFT Study

High Breakdown Current Density in Quasi-1D van der Waals Layered Material Ta₂NiSe₇