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Nb‐based MXenes for Li‐ion battery applications
Author(s) -
Zhu Jiajie,
Chroneos Alexander,
Schwingenschlögl Udo
Publication year - 2015
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201510358
Subject(s) - mxenes , diffusion barrier , ion , battery (electricity) , materials science , diffusion , monolayer , density functional theory , adsorption , nanotechnology , chemical engineering , chemical physics , chemistry , computational chemistry , layer (electronics) , thermodynamics , physics , engineering , organic chemistry , power (physics)
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 Nb 2 C and Nb 2 CX 2 . 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. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)