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

Jiajie Zhu; Alexander Chroneos; Jörg Eppinger; Udo Schwingenschlögl

doi:10.1016/j.apmt.2016.07.005

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

Jiajie Zhu, Alexander Chroneos, Jörg Eppinger, Udo Schwingenschlögl

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101 Scopus citations

Abstract

MXenes are promising electrode materials for Li-ion batteries because of their high Li capacities and cycling rates. We use density functional theory to investigate the structural and energy storage properties of Li decorated Zr2C and Zr2CX2 (X = F, O and S). We find for Zr2C and Zr2CS2 high Li specific capacities and low diffusion barriers. To overcome the critical drawbacks of the OH, F, and O groups introduced during the synthesis we propose substitution by S groups and demonstrate that an exchange reaction is indeed possible. Zr2CS2 shows a similar Li specific capacity as Zr2CO2 but a substantially reduced diffusion barrier. © 2016 Elsevier Ltd

Original language	English (US)
Pages (from-to)	19-24
Number of pages	6
Journal	Applied Materials Today
Volume	5
DOIs	https://doi.org/10.1016/j.apmt.2016.07.005
State	Published - Sep 3 2016

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title = "S-functionalized MXenes as electrode materials for Li-ion batteries",

abstract = "MXenes are promising electrode materials for Li-ion batteries because of their high Li capacities and cycling rates. We use density functional theory to investigate the structural and energy storage properties of Li decorated Zr2C and Zr2CX2 (X = F, O and S). We find for Zr2C and Zr2CS2 high Li specific capacities and low diffusion barriers. To overcome the critical drawbacks of the OH, F, and O groups introduced during the synthesis we propose substitution by S groups and demonstrate that an exchange reaction is indeed possible. Zr2CS2 shows a similar Li specific capacity as Zr2CO2 but a substantially reduced diffusion barrier. {\textcopyright} 2016 Elsevier Ltd",

author = "Jiajie Zhu and Alexander Chroneos and J{\"o}rg Eppinger and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). AC is grateful for funding from the Lloyds Register Foundation, a charitable foundation helping to protect life and property by supporting engineering-related education, public engagement and the application of research.",

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doi = "10.1016/j.apmt.2016.07.005",

language = "English (US)",

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journal = "Applied Materials Today",

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TY - JOUR

T1 - S-functionalized MXenes as electrode materials for Li-ion batteries

AU - Zhu, Jiajie

AU - Chroneos, Alexander

AU - Eppinger, Jörg

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). AC is grateful for funding from the Lloyds Register Foundation, a charitable foundation helping to protect life and property by supporting engineering-related education, public engagement and the application of research.

PY - 2016/9/3

Y1 - 2016/9/3

N2 - MXenes are promising electrode materials for Li-ion batteries because of their high Li capacities and cycling rates. We use density functional theory to investigate the structural and energy storage properties of Li decorated Zr2C and Zr2CX2 (X = F, O and S). We find for Zr2C and Zr2CS2 high Li specific capacities and low diffusion barriers. To overcome the critical drawbacks of the OH, F, and O groups introduced during the synthesis we propose substitution by S groups and demonstrate that an exchange reaction is indeed possible. Zr2CS2 shows a similar Li specific capacity as Zr2CO2 but a substantially reduced diffusion barrier. © 2016 Elsevier Ltd

AB - MXenes are promising electrode materials for Li-ion batteries because of their high Li capacities and cycling rates. We use density functional theory to investigate the structural and energy storage properties of Li decorated Zr2C and Zr2CX2 (X = F, O and S). We find for Zr2C and Zr2CS2 high Li specific capacities and low diffusion barriers. To overcome the critical drawbacks of the OH, F, and O groups introduced during the synthesis we propose substitution by S groups and demonstrate that an exchange reaction is indeed possible. Zr2CS2 shows a similar Li specific capacity as Zr2CO2 but a substantially reduced diffusion barrier. © 2016 Elsevier Ltd

UR - http://hdl.handle.net/10754/622246

UR - http://www.sciencedirect.com/science/article/pii/S2352940716300804

UR - http://www.scopus.com/inward/record.url?scp=84984825524&partnerID=8YFLogxK

U2 - 10.1016/j.apmt.2016.07.005

DO - 10.1016/j.apmt.2016.07.005

M3 - Article

SN - 2352-9407

VL - 5

SP - 19

EP - 24

JO - Applied Materials Today

JF - Applied Materials Today

ER -

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

Abstract

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