S-functionalized MXenes as electrode materials for Li-ion batteries

Zhu, Jiajie; Chroneos, Alexander; Eppinger, Jörg; Schwingenschlögl, Udo

doi:10.1016/j.apmt.2016.07.005

Cited by 95 publications

(73 citation statements)

References 46 publications

(37 reference statements)

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“…These important experimental achievements have triggered many further theoretical studies on supercapacity and alkalimetal ion battery properties of MXenes [26,129,[153][154][155][156][157][158][159][160][161][162][163][164][165][166][167]. In these theoretical studies, the effect of functionalization on mobility of various alkali-metals and ions (Li, Na, K, Ca) in pristine MXenes, Ti 2 C, Zr 2 C, V 2 C, Nb 2 C, Cr 2 C, Ti 2 N, V 2 N, Ta 2 N, Ti 3 C 2 , V 3 C 2 , and V 3 N 2 , as well as functionalized MXenes with F, O, OH, O, S, Se, and Te have been systematically studied.…”

Section: Energy Storage: Hydrogen Storage Ion Batteries and Supercamentioning

confidence: 99%

Electronic properties and applications of MXenes: a theoretical review

et al. 2017

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Recent chemical exfoliation of layered MAX phase compounds to novel two-dimensional transition metal carbides and nitrides, so called MXenes, has brought new opportunity to materials science and technology. This review highlights the computational attempts that have been made to understand the physics and chemistry of this very promising family of advanced two-dimensional materials, and to exploit their novel and exceptional properties for electronic and energy harvesting applications.

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Section: Energy Storage: Hydrogen Storage Ion Batteries and Supercamentioning

confidence: 99%

Electronic properties and applications of MXenes: a theoretical review

et al. 2017

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“…From Table 2, it is evident that the lithiation of the 312 MAX phases studied here is endothermic, which reflects instability. However, Mo 3 SiC 2 , Hf 3 AlC 2 , Zr 3 AlC 2 , and Zr 3 SiC 2 exhibit Li formation energies less than 0.5 Ev, making the incorporation of Li in the MAX lattice feasible, and they are even lower than those of MAX materials considered in previous works [61][62][63]. This is extremely important, as MXenes are generally considered better candidates for battery applications, compared to the MAX phases.…”

Section: Lithiationmentioning

confidence: 96%

312 MAX Phases: Elastic Properties and Lithiation

et al. 2019

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Interest in the Mn+1AXn phases (M = early transition metal; A = group 13–16 elements, and X = C or N) is driven by their ceramic and metallic properties, which make them attractive candidates for numerous applications. In the present study, we use the density functional theory to calculate the elastic properties and the incorporation of lithium atoms in the 312 MAX phases. It is shown that the energy to incorporate one Li atom in Mo3SiC2, Hf3AlC2, Zr3AlC2, and Zr3SiC2 is particularly low, and thus, theoretically, these materials should be considered for battery applications.

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“…However, only the titanium carbides have been systematically studied. Under these circumstances, Zhu et al . found that Zr‐based MXenes are promising electrode materials for LIBs.…”

Section: Lithium‐ion Batteriesmentioning

confidence: 99%

“…Over the past decades, a myriad of materials have been explored for use in electrical energy storage devices,, with varying degrees of success . Both more typical new‐concept batteries and supercapacitors (SCs) have been extensively investigated due to their distinct advantages, including their low cost and high storage capacity ,.…”

Section: Introductionmentioning

confidence: 99%

Zirconium‐Based Materials for Electrochemical Energy Storage

Wang

Xiao

et al. 2019

ChemElectroChem

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materials have emerged as momentous candidates for next-generation batteries and supercapacitors, owing to their distinctive chemical and physical properties. For instance, garnet-Li 7 La 3 Zr 2 O 12 can be used as an electrolyte for solid-state lithium-ion batteries, which delivers high bulk lithium-ion conductivities in the range of 4.0 × 10 À 4 S cm À 1 at 20°C. We provide a comprehensive review of up-to-date research progress in zirconium-based materials. The most recent advances in the field of zirconium-based electrodes, electrolytes, coatings, and separator materials for rechargeable batteries and supercapacitors are summarized. Moreover, the electrochemical performances in terms of the specific capacity, rate capability, and cycling stability of zirconium-based materials are reported. Finally, we discuss the limitations and challenges of zirconium-based energy storage materials, followed by their present status and prospects for future research. We believe that this Review will be helpful for researchers and scientists who are seeking promising materials for batteries and supercapacitors.

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S-functionalized MXenes as electrode materials for Li-ion batteries

Cited by 95 publications

References 46 publications

Electronic properties and applications of MXenes: a theoretical review

Electronic properties and applications of MXenes: a theoretical review

312 MAX Phases: Elastic Properties and Lithiation

Zirconium‐Based Materials for Electrochemical Energy Storage

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