Ti2P monolayer as a high performance 2-D electrode material for ion batteries

Electrical conductivity, storage capacity and ion diffusion ability are three crucial parameters for battery electrode materials. However, rare existing two-dimensional (2-D) electrode materials can achieve high performances in all these parameters. Here, we report that a 2-D transition-metal phosph...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2020-09, Vol.22 (33), p.18480-18487
Main Authors: Cheng, Zishuang, Zhang, Xiaoming, Zhang, Hui, Liu, Heyan, Yu, Xiao, Dai, Xuefang, Liu, Guodong, Chen, Guifeng
Format: Article
Language:English
Subjects:
Anodes
Charge exchange
Chemical bonds
Crystal structure
Diffusion barriers
Electrical resistivity
Electrode materials
Electrodes
Electronic structure
Ion diffusion
Lithium
Lithium ions
Monolayers
Parameters
Phosphides
Rechargeable batteries
Sodium diffusion
Storage batteries
Storage capacity
Substrates
Transition metals
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Summary:Electrical conductivity, storage capacity and ion diffusion ability are three crucial parameters for battery electrode materials. However, rare existing two-dimensional (2-D) electrode materials can achieve high performances in all these parameters. Here, we report that a 2-D transition-metal phosphide, the Ti2P monolayer, is a promising superior electrode material which realizes high performances in all the parameters mentioned above. The Ti2P monolayer has a stable honeycomb crystal structure. It has a metallic electronic structure with Li/Na adsorption, which ensures good electrical conductivity during the battery operation. We find that Li/Na can chemically bond to the Ti2P substrate, with specific charge exchanges. Our results show the Li/Na capacity in the Ti2P monolayer is about 846 mA h g−1, which is much higher than that of the graphite anode. Remarkably, the Li/Na diffusion barrier on the Ti2P monolayer is only 12–16 meV, which is lower than that in all 2-D anode materials proposed till now. Our work highly promises that theTi2P monolayer can serve as a superior anode material for Li-ion/Na-ion batteries by providing good electrical conductivity, high storage capacity and ultrafast ion diffusion.
ISSN:1463-9076
1463-9084
DOI:10.1039/d0cp02874f