Bare Mo-Based Ordered Double-Transition Metal MXenes as High-Performance Anode Materials for Aluminum-Ion Batteries

Liu, Hui; Wang, Hangyu; Jing, Ziang; Wu, Kai; Cheng, Yonghong; Xiao, Bing

doi:10.1021/acs.jpcc.0c08901

Cited by 23 publications

(24 citation statements)

References 32 publications

(53 reference statements)

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“…Therefore, the overall energy storage densities of (Mo 2/3 Sc 1/3 ) 2 C and (Mo 2/3 Sc 1/3 ) 2 CO 2 for Al ion batteries are comparable to mono-transition metal MXenes and doubletransition metal o-MXenes. 21 3.5. Open Circuit Voltages (OCVs).…”

Section: Resultsmentioning

confidence: 99%

“…30 The spin polarization showed almost no influence on the predicted electrochemical properties for MXenes. 17,21 Therefore, all calculations were spin nonpolarized in this work.…”

Section: Calculation Methodsmentioning

confidence: 99%

“…Regarding the calculations of the adsorption energy, theoretical capacities, open circuit voltage, and diffusion energy barrier height, the computational details are given in the Supporting Information as expressions S1 to S4 and also in our previous publications. 17,21 The VESTA program was adopted to visualize crystal structures and analyzing electron density distribution. 34…”

Section: Calculation Methodsmentioning

confidence: 99%

“…19,20 Nevertheless, Liu and co-workers indeed predicted the excellent electrochemical properties of intrinsic Mo-based o-MXenes without any surface terminations for storing Al 3+ ions, and ultrahigh theoretical capacities (>750 mAh g −1 ) were reported for the investigated o-MXenes due to the presence of a multilayer adsorption mechansim. 21 Notably, the observed multilayer adsorption mechanism of metal ions on MXenes has been predicted to be thermodynamically stable because of the formation of negative electron cloud (NEC) between i-MXene and metal ions and also among the absorbed metal ions. 15 The NEC could effectively screen the repulsive Coulomb forces between metal ions.…”

Section: Introductionmentioning

confidence: 99%

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Assessing (Mo_2/3Sc_1/3)₂C and (Mo_2/3Sc_1/3)₂CT₂ (T = −O, −OH, and −F) i-MXenes as High-Performance Electrode Materials for Lithium and Non-Lithium Ion Batteries

et al. 2022

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Employing first-principles calculations, the energy storage properties and ion diffusion dynamics of Li+, Na+, K+, Mg2+, Ca2+, Zn2+, and Al3+ on bare (Mo2/3Sc1/3)2C and surface-functionalized (Mo2/3Sc1/3)2CT2 (T = −O, −OH, and −F) i-MXenes are predicted. The investigated i-MXenes show weak adsorption ability to the Zn2+ ion regardless of the surface terminations, excluding their use as anodes for Zn ion batteries. The first-principles molecular dynamics simulations indicate that the adsorption of alkaline (earth) metal ions and Al3+ on (Mo2/3Sc1/3)2C(OH)2 and (Mo2/3Sc1/3)2CF2 causes the surface reaction between metal ions and surface terminations, leading to the formation of metal hydride or fluorite overlayers covering the underneath remaining i-MXenes. We find that the bare (Mo2/3Sc1/3)2C and (Mo2/3Sc1/3)2CO2 are suitable candidates for use as anodes for alkaline (earth) metal and Al ion batteries. Specifically, both (Mo2/3Sc1/3)2C and (Mo2/3Sc1/3)2CO2 i-MXenes show good ion storage capacities, ideal open circuit voltages, and fast ion diffusion dynamics for alkaline (earth) metal ions. Notably, the predicted theoretical capacities of (Mo2/3Sc1/3)2C ((Mo2/3Sc1/3)2CO2) for Li+, Mg2+, and Al3+ are 291 mAh g–1 (254 mAh g–1), 490 mAh g–1 (436 mAh g–1), and 886 mAh g–1 (640 mAh g–1), respectively. In addition, the calculated open circuit voltage profiles of Li+, Mg2+, and Al3+ exhibit the small on-set voltage and the board plateau region. The climbing image-nudged elastic band predicts that the diffusion energies of Li+, Na+, K+, and Ca2+ ions on bare (Mo2/3Sc1/3)2C are extremely small (<0.05 eV), and the O-terminated surface show higher diffusion energies for various metal ions. Overall, (Mo2/3Sc1/3)2C and (Mo2/3Sc1/3)2CO2 are good electrode materials for fast charging alkaline (earth) metal ion batteries and supercapacitors.

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Section: Resultsmentioning

confidence: 99%

“…30 The spin polarization showed almost no influence on the predicted electrochemical properties for MXenes. 17,21 Therefore, all calculations were spin nonpolarized in this work.…”

Section: Calculation Methodsmentioning

confidence: 99%

Section: Calculation Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Assessing (Mo_2/3Sc_1/3)₂C and (Mo_2/3Sc_1/3)₂CT₂ (T = −O, −OH, and −F) i-MXenes as High-Performance Electrode Materials for Lithium and Non-Lithium Ion Batteries

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“…The process takes place at room temperature. Due to their unique properties MXenes are widely used as Mg-ion and Li-ion batteries [5][6], sensors, as catalysts for the hydrogen production reaction, water dissociation process, ammonia synthesis, nitrogen reduction reactions, etc. [7].…”

Section: Introductionmentioning

confidence: 99%

Phase diagrams of the terminating oxygen layer on MXenes M₂CO sheets (M = Ti, V, Nb)

Kayumova

Myshlyavtsev

Stishenko

2022

J. Phys.: Conf. Ser.

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In this work we have studied the behavior of oxygen adsorbed on the MXenes M2CO (M=Ti, V, Nb) surface by the density functional theory and Monte Carlo methods. An approximation for the lateral interactions potential has been constructed that has the form of a pair potential. We have carried out the quantitative assessment of the errors of the pair potential. Using SuSMoST program we have constructed isotherms of adsorption. The results showed a non-trivial phase behavior of the adlayer: we observed three phases characterized by the 1/3, 1/2 and 2/3 coverage. It has been predicted that complete oxygen removal from the MXenes surface is possible at temperatures above 500 K.

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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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Bare Mo-Based Ordered Double-Transition Metal MXenes as High-Performance Anode Materials for Aluminum-Ion Batteries

Cited by 23 publications

References 32 publications

Assessing (Mo_2/3Sc_1/3)₂C and (Mo_2/3Sc_1/3)₂CT₂ (T = −O, −OH, and −F) i-MXenes as High-Performance Electrode Materials for Lithium and Non-Lithium Ion Batteries

Assessing (Mo_2/3Sc_1/3)₂C and (Mo_2/3Sc_1/3)₂CT₂ (T = −O, −OH, and −F) i-MXenes as High-Performance Electrode Materials for Lithium and Non-Lithium Ion Batteries

Phase diagrams of the terminating oxygen layer on MXenes M₂CO sheets (M = Ti, V, Nb)

Functional MXene‐Based Materials for Next‐Generation Rechargeable Batteries

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Bare Mo-Based Ordered Double-Transition Metal MXenes as High-Performance Anode Materials for Aluminum-Ion Batteries

Cited by 23 publications

References 32 publications

Assessing (Mo2/3Sc1/3)2C and (Mo2/3Sc1/3)2CT2 (T = −O, −OH, and −F) i-MXenes as High-Performance Electrode Materials for Lithium and Non-Lithium Ion Batteries

Assessing (Mo2/3Sc1/3)2C and (Mo2/3Sc1/3)2CT2 (T = −O, −OH, and −F) i-MXenes as High-Performance Electrode Materials for Lithium and Non-Lithium Ion Batteries

Phase diagrams of the terminating oxygen layer on MXenes M2CO sheets (M = Ti, V, Nb)

Functional MXene‐Based Materials for Next‐Generation Rechargeable Batteries

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Product

Resources

About

Assessing (Mo_2/3Sc_1/3)₂C and (Mo_2/3Sc_1/3)₂CT₂ (T = −O, −OH, and −F) i-MXenes as High-Performance Electrode Materials for Lithium and Non-Lithium Ion Batteries

Assessing (Mo_2/3Sc_1/3)₂C and (Mo_2/3Sc_1/3)₂CT₂ (T = −O, −OH, and −F) i-MXenes as High-Performance Electrode Materials for Lithium and Non-Lithium Ion Batteries

Phase diagrams of the terminating oxygen layer on MXenes M₂CO sheets (M = Ti, V, Nb)