Exploring the possibilities of two-dimensional transition metal carbides as anode materials for sodium batteries

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Recently a group of two-dimensional materials called MXenes have been discovered and they have demonstrated their potential in Li rechargeable batteries. Herein, the Na storage and ion migration properties of M2C-type MXenes (M = Ti, V, Cr, Mn, Fe, Co, Ni, Nb, Mo) were investigated using density functional theory (DFT) calculations, and were compared to the Li case. Based on the average voltage and migration barrier of surface ions, we suggest that M = Ti, V, Cr, Mn, and Mo are suitable for sodium ion battery (SIB) anodes. These screened M2C materials can provide a theoretical capacity of 190-288 mA h g(-1) by accommodating two alkali ions per formula unit. They also exhibit an activation barrier of 0.1-0.2 eV for ionic motion, suggesting that the M2C materials are promising for high-power applications. The underlying aspects of the voltage differences between M2C materials are also discussed using electrostatic considerations.
Publisher
ROYAL SOC CHEMISTRY
Issue Date
2015-02
Language
English
Article Type
Article
Citation

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.17, no.7, pp.5000 - 5005

ISSN
1463-9076
DOI
10.1039/c4cp05140h
URI
http://hdl.handle.net/10203/195806
Appears in Collection
EEW-Journal Papers(저널논문)
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