Citation: Qiangqiang Zhou, Lili Sun, Yu-Jie Guo, Bo Zhou, Chunfang Zhang, Sen Xin, Le Yu, Gaohong Zhai. First-principles study on the electrochemical properties of Na-ion-intercalatable heterostructures formed by transitional metal dichalcogenides and blue phosphorus[J]. Chinese Chemical Letters, ;2025, 36(7): 110187. doi: 10.1016/j.cclet.2024.110187 shu

First-principles study on the electrochemical properties of Na-ion-intercalatable heterostructures formed by transitional metal dichalcogenides and blue phosphorus

Qiangqiang Zhou ^{a, 1} ,
Lili Sun ^{a, 1} ,
Yu-Jie Guo ^{d, 1} ,
Bo Zhou ^b ,
Chunfang Zhang ^c ,
Sen Xin ^{d, *,} ,
Le Yu ^{a, *,} ,
Gaohong Zhai ^{a, *,}

a.
Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry & Materials Science, Shaanxi key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi'an 710127, China
b.
Institute of Modern Physics, Shaanxi Key Laboratory for Theoretical Physics Frontiers, Northwest University, Xi'an 710069, China
c.
College of Chemistry and Materials Science, Hebei University, Baoding 071002, China
d.
CAS Key Laboratory of Molecular Nanostructure and Nanotechnology, CAS Research/Education Center for Excellence in Molecular Sciences, Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences (CAS), Beijing 100190, China

xinsen08@iccas.ac.cn

yule@nwu.edu.cn

zgh@nwu.edu.cn

Received Date: 31 March 2024
Revised Date: 1 June 2024
Accepted Date: 27 June 2024
Available Online: 27 June 2024

Figures(4)

Extensive first-principles calculations have been performed to examine the electrochemical properties of Na-ion-intercalatable heterostructures formed by transitional metal dichalcogenides (MS₂, where M = Ti, V, Nb and Mo) and blue phosphorus (BlueP), which have been reported as potential anode materials for rechargeable sodium-ion batteries. Upon formation of heterostructures, much improved structural stabilities have observed compared with the pristine MS₂ and BlueP. Metallic T-TiS₂, T-MoS₂, H(T)-VS₂ and H(T)-NbS₂ would retain the conductive character after formation of heterostructures with BlueP, however, H-TiS₂/BlueP and H-MoS₂/BlueP would undergo a semiconductor to metallic transition accompanied by Na intercalation. Moreover, the presence of relatively low diffusion barriers ranging from 0.04 eV to 0.08 eV, coupled with the suitable average open-circuit voltage spanning from 0.12 eV to 0.89 eV, guarantee exceptional charge-discharge rates and ensure the safety of battery performance. Among these heterostructures, H(T)-NbS₂/BlueP and T-TiS₂/BlueP exhibit best Na adsorption ability of up to 4 layers, corresponding to theoretical capacities of 570.2 and 746.7 mAh/g, respectively. These encouraging properties indicate that T-TiS₂/BlueP and H(T)-NbS₂/BlueP could serve as suitable anode materials for high-performance sodium-ion batteries.
- 2D heterostructure,
- Blue phosphorus,
- Transitional metal dichalcogenides,
- Sodium storage,
- First-principles calculations
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