Nb-based MXenes for Li-ion battery applications

Zhu, Jiajie; Chroneos, Alexander; Schwingenschlögl, Udo

Nb-based MXenes for Li-ion battery applications

Files

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Type

Article

Authors

Zhu, Jiajie

Chroneos, Alexander
Schwingenschlögl, Udo

KAUST Department

Computational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division

Online Publication Date

2015-11-16

Print Publication Date

2015-12

Date

2015-11-16

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.

Citation

Nb-based MXenes for Li-ion battery applications 2015, 9999 (9999):n/a physica status solidi (RRL) - Rapid Research Letters