Anchoring effects of S-terminated Ti2C MXene for lithium-sulfur batteries: A first-principles study

Liu, Xiaobiao; Shao, Xiaofei; Li, Feng; Zhao, Mingwen

doi:10.1016/j.apsusc.2018.05.200

Cited by 156 publications

(84 citation statements)

References 25 publications

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“…MXene is derived by etching the aluminum layer (group IIIA or IVA) from their three‐dimensional counterparts MAX, which contains over 70 members of early transition metal, layered, hexagonal carbides, and nitrides . So far, a large number of MXenes have been reported, such as Ti 3 C 2 , Nb 2 C, V 2 C, Mo 2 C, Ti 2 C, and Ta 4 C 3 . Owing to high density, metallic conductivity, and their hydrophilic nature, MXenes are being extensively investigated by researchers because of their various usages in the field of energy storage devices and other various other fields, eg, LIBs/lithium‐ion capacitors, Na‐ion batteries/capacitors, Li‐S batteries, supercapacitors (SC), cellular imaging, selective ion sieving, and electromagnetic interference …”

Section: Introductionmentioning

confidence: 99%

Niobium carbide/reduced graphene oxide hybrid porous aerogel as high capacity and long‐life anode material for Li‐ion batteries

et al. 2019

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Summary Two‐dimensional material MXenes owing to their hydrophilic nature, surface termination, and high conductivity can be used in the energy storage device as an anode material. However, poor ion transfer and less available intercalating sites due to self‐stacking of MXene sheets prevent comprehensive utilization of their electrochemical properties. To resolve this problem, a facile method is introduced in this paper to disperse MXene sheets onto reduced graphene oxide sheets to form a porous structure by enhancing electrostatic interactions between two components, which can facilitate ion movement and provide access of ions to more intercalating sites. This hybrid material delivered a capacity of 357 mAh g−1 at 0.05 A g−1 as anode in case of lithium‐ion batteries. Furthermore, the hybrid material showed exceptional stability even after 1000 cycles at 1 A g−1. Current work offers an easy approach for the synthesis of high‐performance niobium carbide‐based hybrid energy storage materials.

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Section: Introductionmentioning

confidence: 99%

Niobium carbide/reduced graphene oxide hybrid porous aerogel as high capacity and long‐life anode material for Li‐ion batteries

et al. 2019

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“…It should be pointed out that, compared with other functionals (such as Perdew-Wang 91, also known as PW91), PBE characterizes the exchange-correlation energy (E xc ) with more smooth spatial variation and enhances the computational speed without sacrificing accuracy [34]. As a result, it has been commonly adopted for calculating the electronic structures of the MXene materials during the last decade [35,36]. However, it is speculated that using different functionals has a slight impact on the results.…”

Section: Methodsmentioning

confidence: 99%

Electrical Conduction Characteristic of a 2D MXene Device with Cu/Cr2C/TiN Structure Based on Density Functional Theory

et al. 2020

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The electronic structure and the corresponding electrical conductive behavior of the Cu/Cr2C/TiN stack were assessed according to a newly developed first-principle model based on density functional theory. Using an additional Cr2C layer provides the metal-like characteristic of the Cu/Cr2C/TiN stack with much larger electrical conduction coefficients (i.e., mobility, diffusivity, and electrical conductivity) than the conventional Ag/Ti3C2/Pt stack due to the lower activation energy. This device is therefore capable of offering faster switching speeds, lower programming voltage, and better stability and durability than the memristor device with conventional Ti3C2 MXene.

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“…[ 52 ] The S‐functionalized Ti 3 C 2 MXene not only shows high capacity for sodium‐ion storage, but also exhibits excellent affinity to polysulfide species that could be potentially used as the host for Li‐SBs. [ 53 ] The OH terminations are vulnerable and can be replaced by metals (Li, Na, K, Mg, Ca, Pb). [ 52a,b,54 ] Further, the OH groups can also be converted into O by high‐temperature annealing, similar to the hydroxide/oxide conversion.…”

Section: Properties Of Mxenesmentioning

confidence: 99%

MXenes for Rechargeable Batteries Beyond the Lithium‐Ion

et al. 2020

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past few decades. [2] In spite of the great success of the LIBs in consumer electronics and electric vehicles, their gridscale implementation is hindered by the limited lithium resources (only 20 ppm in the earth's crust) as well as the safety concerns. [3] In this regard, many other EES systems based on more abundant and less active elements, such as sodium (2.3%), potassium (2.1%), magnesium (2.3%), aluminum (8.2%), and zinc (75 ppm), have been developed and have already achieved significant progress. [1d,4] Historically, 2D layered materials have been employed as electrodes for batteries (e.g., graphite, [5] LiCoO 2 , [6] and TiS 2 [7]). Since the discovery of monolayer graphene in 2004, [8] more and more emerging 2D materials have quickly become popular electrode materials for various EES devices. This is not surprising given the unique structure and property of 2D materials. Their relatively large interlayer space allows fast ion (de)intercalation, whereas the highly anisotropic 2D structure enables fast charge transfer. Recently, a new class of 2D transition metal carbides, nitrides, and carbonitrides, known as MXenes, [9] was discovered and has attracted increasing research interest. Up to date, more than 30 MXenes have been successfully synthesized. [10] Similar to other 2D layered materials, MXenes also possess large/tunable interlayer spaces and high aspect ratios. In addition, MXenes show excellent hydrophilicity (contact angle is ≈21.5°-35°) [11] and extraordinary conductivity (e.g., ≈9880 S cm −1 for Ti 3 C 2 T x , 3250 ± 100 S cm −1 for V 2 CT x). [12] Further, MXenes are coupled with various terminations (e.g., OH, O, and F), which endow rich surface chemistries. These unique properties make them appealing in various applications, especially for energy storage devices such as batteries and supercapacitors. [1d,4i,13] We noted that there have already been several excellent reviews on the application of MXenes for energy storage and conversion, which cover a wide range of topics including for LIBs, supercapacitors, electrocatalysis, photocatalysis, electromagnetic interference, and so on. [10a,14] However, a more specific summary focuses on the rechargeable batteries is required and beneficial for the researchers working on nextgeneration batteries. Moreover, the study and investigation on MXenes for other EES systems beyond LIB are rapidly developing and have achieved great progress very recently. For example, great research efforts have been invested in exploring the application of MXenes in Li-sulfur batteries Research on next-generation battery technologies (beyond Li-ion batteries, or LIBs) has been accelerating over the past few years. A key challenge for these emerging batteries has been the lack of suitable electrode materials, which severely limits their further developments. MXenes, a new class of 2D transition metal carbides, carbonitrides, and nitrides, are proposed as electrode materials for these emerging batteries due to several desirable attributes. These attributes include large a...

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Anchoring effects of S-terminated Ti2C MXene for lithium-sulfur batteries: A first-principles study

Cited by 156 publications

References 25 publications

Niobium carbide/reduced graphene oxide hybrid porous aerogel as high capacity and long‐life anode material for Li‐ion batteries

Niobium carbide/reduced graphene oxide hybrid porous aerogel as high capacity and long‐life anode material for Li‐ion batteries

Electrical Conduction Characteristic of a 2D MXene Device with Cu/Cr2C/TiN Structure Based on Density Functional Theory

MXenes for Rechargeable Batteries Beyond the Lithium‐Ion

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