Citation: Xin-Tong Zhao, Jin-Zhi Guo, Wen-Liang Li, Jing-Ping Zhang, Xing-Long Wu. Two-dimensional conjugated coordination polymer monolayer as anode material for lithium-ion batteries: A DFT study[J]. Chinese Chemical Letters, ;2024, 35(6): 108715. doi: 10.1016/j.cclet.2023.108715 shu

Two-dimensional conjugated coordination polymer monolayer as anode material for lithium-ion batteries: A DFT study

Xin-Tong Zhao ^a ,
Jin-Zhi Guo ^a ,
Wen-Liang Li ^{b, *,} ,
Jing-Ping Zhang ^{b, *,} ,
Xing-Long Wu ^{a, b, c, **,}

a.
MOE Key Laboratory for UV Light-Emitting Materials and Technology, Northeast Normal University, Changchun 130024, China
b.
Faculty of Chemistry, Northeast Normal University, Changchun 130024, China
c.
Key Laboratory of Organo-Pharmaceutical Chemistry of Jiangxi Province, Gannan Normal University, Ganzhou 341000, China

^**

liwl926@nenu.edu.cn

jpzhang@nenu.edu.cn

xinglong@nenu.edu.cn

Received Date: 12 April 2023
Revised Date: 27 May 2023
Accepted Date: 19 June 2023
Available Online: 23 June 2023

Figures(5)

Nowadays, lithium-ion batteries (LIBs) play a crucial role in modern society in the aspect of portable electronic devices and large-scale smart grids. However, the current performance of lithium-ion batteries has been unable to meet the growing expectations of society and scientific community. Herein, we have synthetically investigated availability of 2D Ni-TABQ monolayer as anode based on DFT for LIBs applications. Our findings have demonstrated that 2D Ni-TABQ monolayer is a semiconductor with a small band gap of 0.2 eV, which suggest that the electronic property of 2D Ni-TABQ monolayer would take place an evident shift from semiconductor property to metallic property after Li adsorption. Furthermore, we checked the stability of 2D Ni-TABQ monolayer and investigated the viability of exfoliation from bulk multilayer Ni-TABQ to form 2D Ni-TABQ monolayer in the light of exfoliation energy and binding energy. We continuously studied electrochemical properties of 2D Ni-TABQ monolayer with respect of theoretical specific capacity, Li-ion diffusion barriers and open-circuit voltage. During the charging process, 2D Ni-TABQ monolayer can achieve a high specific capacity of 722 mAh/g with an open-circuit voltage range from 1.12 V to 0.22 V. These aforementioned results make the 2D Ni-TABQ monolayer a promising anode for LIBs.
- The first principles,
- Density functional theory,
- Lithium-ion battery,
- Anode material,
- Two-dimensional material
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