Nb-based MXenes for Li-ion battery applications

J. Zhu; A. Chroneos; U. Schwingenschlögl

doi:10.1002/pssr.201510358

Nb-based MXenes for Li-ion battery applications

J. Zhu, A. Chroneos, U. Schwingenschlögl

Research output: Contribution to journal › Article › peer-review

71 Citations (Scopus)

Abstract

Li-ion batteries depend critically on the stability and capacity of the electrodes. In this respect the recently synthesized two-dimensional MXenes are promising materials, as they combine an excellent Li-ion capacity with very high charging rates. We employ density functional theory to investigate the impact of Li adsorption on the structural and electronic properties of monolayer Nb2C and Nb2CX2. The Li ions are predicted to migrate easily on the pristine MXene due to a diffusion barrier of only 36 meV, whereas larger diffusion barriers are obtained for the functionalized MXenes.

Original language	English
Pages (from-to)	726-729
Journal	physica status solidi (RRL) - Rapid Research Letters
Volume	9
Issue number	12
DOIs	https://doi.org/10.1002/pssr.201510358
Publication status	Published - Nov 2015

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Keywords

Nb2C
MXene
niobium
Li-ion batteries
electrodes
first principles
two-dimensional materials

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10.1002/pssr.201510358

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keywords = "Nb2C, MXene, niobium, Li-ion batteries, electrodes, first principles, two-dimensional materials",

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AU - Chroneos, A.

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KW - MXene

KW - niobium

KW - Li-ion batteries

KW - electrodes

KW - first principles

KW - two-dimensional materials

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ER -

Nb-based MXenes for Li-ion battery applications

Abstract

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Keywords

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