Citation: Zhou Dawei, Li Chunping, Yin Furong, Tang Xin, Pu Chunying, He Chaozheng. Two-dimensional 1T-PS₂ as a promising anode material for sodium-ion batteries with ultra-high capacity, low average voltage and appropriate mobility[J]. Chinese Chemical Letters, ;2020, 31(9): 2325-2329. doi: 10.1016/j.cclet.2020.04.045 shu

Two-dimensional 1T-PS₂ as a promising anode material for sodium-ion batteries with ultra-high capacity, low average voltage and appropriate mobility

Zhou Dawei ^a ,
Li Chunping ^b ,
Yin Furong ^a ,
Tang Xin ^d ,
Pu Chunying ^a,*, ,
He Chaozheng ^c,*,

a.
College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China
b.
Fundamental Department, Aviation University of Air Force, Changchun 130022, China
c.
Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
d.
College of Material Science and Engineering, Guilin University of Technology, Guilin 541004, China

puchunying@126.com

hecz2019@xatu.edu.cn

Received Date: 27 March 2020
Revised Date: 20 April 2020
Accepted Date: 23 April 2020
Available Online: 30 April 2020

Figures(4)

As electrodes, two-dimensional materials show special advantages including the infinite planar lengths, broad electrochemical window, large surface-volume ratio, and much exposed active sites. In theory, the two-dimensional materials consist of the elements with high electronegativity may absorb more Na atoms, resulting in a high battery storage capacity. Based on the above idea, we selected the two dimensional metallic PS₂ with 1T-Type structure as an anode material, and explored its potential applications as an electrode material for Na-ion battery through first-principle calculations. As we expected, when two dimensional PS₂ is used as an anode in Na-ion battery, it can adsorb maximum three layers of sodium atoms on both sides of the monolayer, resulting in a maximum theoretical capacity of 1692 mAh/g. Furthermore, it also possesses a rather small sodium diffusion barrier of 0.17 eV, a low average open-circuit voltage of 0.18 V, and a relatively small lattice changes within 13% during the intercalation of Na. These results suggested that the two dimensional PS₂ is a potentially excellent Na-ion battery anode. Our idea of designing two-dimensional anode materials with high storage capacity may provide some references for designing the next generation anode materials of metal-ion batteries.
- Two-dimensional PS₂,
- Anode material,
- Sodium-ion batteries,
- First-principles calculations,
- Electronic structure
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Two-dimensional 1T-PS₂ as a promising anode material for sodium-ion batteries with ultra-high capacity, low average voltage and appropriate mobility