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

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

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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 applica-tions.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 theoreti-cal 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 principlesDensity functional theoryLithium-ion batteryAnode materialTwo-dimensional material

Xin-Tong Zhao、Jin-Zhi Guo、Wen-Liang Li、Jing-Ping Zhang、Xing-Long Wu

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MOE Key Laboratory for UV Light-Emitting Materials and Technology,Northeast Normal University,Changchun 130024,China

Faculty of Chemistry,Northeast Normal University,Changchun 130024,China

Key Laboratory of Organo-Pharmaceutical Chemistry of Jiangxi Province,Gannan Normal University,Ganzhou 341000,China

National Natural Science Foundation of ChinaNatural science Foundation of Jilin ProvinceDouble-Thousand Talents Plan of Jiangxi Province111 ProjectEducation Department of Jilin ProvinceShccig-Qinling Program

5217324620220508141RCjxsq2023102005B13013JJKH20221154KJ

2024

10.1016/j.cclet.2023.108715

中国化学快报(英文版)
中国化学会

中国化学快报(英文版)

CSTPCD
影响因子：0.771
ISSN：1001-8417
年,卷(期)：2024.35(6)