Theoretical investigations of TiNbC MXenes as anode materials for Li-ion batteries

The electronic properties and electrochemical performance of double-metal MXenes: TiNbC and TiNbCT2 (T = O, F and OH) as anode materials for Li-ion batteries (LIBs) have been studied to understand the effects of Nb(Ti)-layer inserting in Ti2C (Nb2C) monolayer and terminated functional-group (T = O,...

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Bibliographic Details
Published in:Journal of alloys and compounds 2019-03, Vol.778, p.53-60
Main Authors: Li, Ya-Meng, Chen, Wan-Gao, Guo, Yong-Liang, Jiao, Zhao-Yong
Format: Article
Language:English
Subjects:
Adsorption
Anodes
Diffusion barriers
Double-metal MXenes
Electrochemical analysis
Electrochemical properties
Electrode materials
Electronic properties
First-principles calculation
Li-ion battery
Lithium-ion batteries
Monolayers
MXenes
Niobium carbide
Rechargeable batteries
Ring structures
TiNbC
Titanium
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Summary:The electronic properties and electrochemical performance of double-metal MXenes: TiNbC and TiNbCT2 (T = O, F and OH) as anode materials for Li-ion batteries (LIBs) have been studied to understand the effects of Nb(Ti)-layer inserting in Ti2C (Nb2C) monolayer and terminated functional-group (T = O, F, and OH) on the electrochemical performance. The results demonstrate that all the TiNbC and TiNbCT2 monolayers are metallic conductivity, while the adsorption of lithium-ion on TiNbC(OH)2 is unstable, and TiNbCF2 is unfavorable as anode material for LIBs due to the F-groups and Li-ions forming ring structure. Specifically, TiNbC and TiNbCO2 nanosheets exhibit such distinctive features as moderate adsorption energies and quite low diffusion barriers of lithium, theoretical storage capacities comparable to Ti2C monolayer, which manifest the double-metal TiNbC and TiNbCO2 monolayers as excellent anode materials for LIBs. [Display omitted] •The lower diffusion barrier of TiNbC displays the best high-rate performance for Li-ion transport.•The TiNbC MXenes exhibits high specific capacity of 351 mAh/g at the OCVs of 0.750 V.•O-groups enhance the open circuit voltage of bare TiNbC for Li-ion, and reduce the storage capacity.•TiNbC and TiNbCO2 are expected for a potential candidate as electrode materials for LIBs.
ISSN:0925-8388
1873-4669
DOI:10.1016/j.jallcom.2018.11.140