Achieving superior high-capacity batteries with the lightest Ti2C MXene anode by first-principles calculations: Overarching role of S-functionate (Ti 2CS2) and multivalent cations carrier

Wang, Yatong; Zhou, Min; Xu, Li-Chun; Zhao, Wen; Li, Rong; Yang, Zhi; Liu, Ruiping; Li, Xiuyan

doi:10.1016/j.jpowsour.2020.227791

Cited by 98 publications

(101 citation statements)

References 35 publications

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“…The diffusion energy barrier and diffusion behaviors of lithium cations on the Ti 3 C 2 T X and Ti 3 C 2 Cl 2 monolayers were achieved by the climbing image nudged elastic band (CI-NEB) approach. [66] The adsorption energy could be estimated by using the equation…”

Section: Methodsmentioning

confidence: 99%

Eutectic Etching toward In‐Plane Porosity Manipulation of Cl‐Terminated MXene for High‐Performance Dual‐Ion Battery Anode

Zhang

Liang

Chen

et al. 2021

Advanced Energy Materials

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advantages of high theoretical energy density and discharge voltage, but struggle with low anode capacity and reversibility. [1][2][3][4][5][6] To this matter, MXenes with excellent conductivity (6000-8000 S cm −1 ) may be an adequate solution given their promising performances in studies as intercalation anode. [7,8] They have a general chemical formula of M n+1 X n T x , with M being early transition metal, X representing carbon and/ or nitrogen, T x are surface terminations such as F, OH, O, Cl, and n can be integer of 1, 2, or 3. [9][10][11] Typically, MXenes are synthesized via selectively etching of A elements from MAX (M n+1 AX n , with A being mostly III A and IVA elements) precursors using hazardous fluoride containing solutions. [12,13] The material family have demonstrated capability in forming flexible three dimensional (3D) foam electrodes with outof-plane porosity through methods such as hard-templating, achieving rapid mass transport and high rate capability desired for battery application. [14] Despite so, low surface area and limited site accessibility of MXenes remain major challenges to be overcome. [15][16][17][18][19] Previous studies have attempted to resolve the limitations by incorporating in-plane porosity on MXene with postsynthesis processing such as sulfur loading-removal and oxidative chemical etching, but these often result in partial oxidation to the undesired TiO 2 . [11,20,21] Alternatively, redox coupling between A-site elements in MAX phases and cations in Lewis acids melts was investigated to explore new MAX phases and surface chemistries to achieve desirable properties for specific applications. [22,23] For example, nonporous MXenes with exclusively Cl-terminations can be obtained using molten salt etching agent, leading to increased lattice symmetry and improved stability. [12,24,25] These developments significantly reduce the environmental impacts of the synthetic process and expanded the range of possible applications for the MXene family, especially in the field of energy storage and conversion. Given such, a fluoride-free process to synthesize in-plane porous MXene with elevated Li + storage capability and cycling stability is highly desired.In this work, a one-step nonhazardous eutectic etching method is reported for the first time to directly synthesize Continuous discoveries in the field of metallic conductive MXenes have shown their feasibility as electrode materials, but their employment remains impeded by low surface area and inhomogeneous edge terminations generated by hazardous HF etching. To solve these problems, for the first time, a eutectic mixture etching strategy is utilized to accomplish one-step synthesis of Cl-terminated MXene (Ti 3 C 2 Cl 2 ) with tunable in-plane porosity from a MAX precursor (Ti 3 AlC 2 ) through manipulating the phase transition of the selected salt melt. Specifically, the temperature and composition of the NaCl/ZnCl 2 salt mixture are controlled to initiate a mechanism that creates and critically preserves the MXene pore structure, l...

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Section: Methodsmentioning

confidence: 99%

Eutectic Etching toward In‐Plane Porosity Manipulation of Cl‐Terminated MXene for High‐Performance Dual‐Ion Battery Anode

Zhang

Liang

Chen

et al. 2021

Advanced Energy Materials

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“…Therefore, we used those minimum energy sites of each surface as the initial and final locations of the ions to calculate the energy barrier. [3]. It is reported that a single Mg ion adsorbed 4 × 4 supercells of Ti 2 SO 2 , and Ti 3 CO 2 monolayers show E diff greater than 0.6 eV, which is higher than that of Ti 2 CSSeMg 0.0625 [4].…”

Section: Electrochemical Propertiesmentioning

confidence: 93%

“…The main advantage of M n+1 X n S x MXenes over M n+1 X n O x monolayers is that the former has lower diffusion barriers than the latter [10,11]. It is reported that Ti 2 CS 2 monolayers exhibit significantly higher gravimetric capacity for Mg compared to that of Ti 2 CO 2 nanosheets [3].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Investigation of Ti₂CSO and Ti₂CSSe Janus MXene Structures for Li and Mg Electrodes

Siriwardane

2021

J. Phys. Chem. C

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While lithium battery electrodes are constantly being improved in terms of their properties, discovering new materials with alternative energy carriers like Mg are important to lower the cost of production and to enhance the energy density. MXenes are a type of highly investigated materials with promising energy applications due to their excellent electronic conductivity and good mechanical and dynamical stability. Experimentally realized Janus MoSSe nanosheets provided promising results for battery electrodes. It is known that the surface terminations of MXenes highly affect on the electrochemical properties and the diffusion barriers of ions. Inspired by this, we studied Ti 2 CSO and Ti 2 CSSe Janus MXenes for Li and Mg electrodes. Our density functional theory-based, first-principles calculations indicate that both monolayers are thermodynamically, mechanically, and dynamically stable. We calculated that the average voltages for Li and Mg adsorbed Ti 2 CST (T = O, Se) MXenes are approximately 0.95 and 0.2 V, respectively. The maximum voltage for Ti 2 CSTLi x is about 2 V, and that for Ti 2 CSTMg x is around 0.45 V. The Mg adsorbed Ti 2 CSO monolayer exhibits the highest gravimetric capacity (524.54 mAh/g) compared to that of other Janus MXenes considered in this paper. For Ti 2 CSSeLi x , we obtained a higher capacity (230.45 mAh/g) and a lower diffusion barrier (0.191 eV) than that of most of the Li adsorbed S-functionalized MXenes.

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“…MXenes are ternary layered compounds, produced by selectively etching A-group layers from the MAX phases. They exhibit unique properties such as hydrophilic nature combined with high electrical and thermal conductivity, capability to intercalate ions, high electrical capacity, excellent electrochemical activity, and great mechanical properties [ 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 ]. These properties make them of great interest for many applications, and they can be utilized in developments of composite materials with polymer matrixes for flexible electronics and advanced high-strength structural applications with additional functions such as real-time monitoring of structural integrity.…”

Section: Introductionmentioning

confidence: 99%

Novel Hybrid Polymer Composites with Graphene and MXene Nano-Reinforcements: Computational Analysis

et al. 2021

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This paper presents a computational analysis on the mechanical and damage behavior of novel hybrid polymer composites with graphene and MXene nano-reinforcements targeted for flexible electronics and advanced high-strength structural applications with additional functions, such as real-time monitoring of structural integrity. Geometrical models of three-dimensional representative volume elements of various configurations were generated, and a computational model based on the micromechanical finite element method was developed and solved using an explicit dynamic solver. The influence of the geometrical orientation, aspect ratio, and volume fractions of the inclusions, as well as the interface properties between the nano-reinforcements and the matrix on the mechanical behavior, was determined. The results of the presented research give initial insights about the mechanical and damage behavior of the proposed composites and provide insight for future design iterations of similar multifunctional materials.

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Achieving superior high-capacity batteries with the lightest Ti2C MXene anode by first-principles calculations: Overarching role of S-functionate (Ti 2CS2) and multivalent cations carrier

Cited by 98 publications

References 35 publications

Eutectic Etching toward In‐Plane Porosity Manipulation of Cl‐Terminated MXene for High‐Performance Dual‐Ion Battery Anode

Eutectic Etching toward In‐Plane Porosity Manipulation of Cl‐Terminated MXene for High‐Performance Dual‐Ion Battery Anode

First-Principles Investigation of Ti₂CSO and Ti₂CSSe Janus MXene Structures for Li and Mg Electrodes

Novel Hybrid Polymer Composites with Graphene and MXene Nano-Reinforcements: Computational Analysis

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Achieving superior high-capacity batteries with the lightest Ti2C MXene anode by first-principles calculations: Overarching role of S-functionate (Ti 2CS2) and multivalent cations carrier

Cited by 98 publications

References 35 publications

Eutectic Etching toward In‐Plane Porosity Manipulation of Cl‐Terminated MXene for High‐Performance Dual‐Ion Battery Anode

Eutectic Etching toward In‐Plane Porosity Manipulation of Cl‐Terminated MXene for High‐Performance Dual‐Ion Battery Anode

First-Principles Investigation of Ti2CSO and Ti2CSSe Janus MXene Structures for Li and Mg Electrodes

Novel Hybrid Polymer Composites with Graphene and MXene Nano-Reinforcements: Computational Analysis

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First-Principles Investigation of Ti₂CSO and Ti₂CSSe Janus MXene Structures for Li and Mg Electrodes