Atomistic Insights into FeF3 Nanosheet: An Ultrahigh-Rate and Long-Life Cathode Material for Li-Ion Batteries

Yang, Zhenhua1,2; Zhao, Shu1,2; Pan, Yanjun1,2; Wang, Xianyou3; Liu, Hanghui1,2; Wang, Qun1,2; Zhang, Zhijuan1,2; Deng, Bei4; Guo, Chunsheng5; Shi, Xingqiang4

2018-01-24

10.1021/acsami.7b17127

ACS Applied Materials & Interfaces   影响因子和分区

1944-8244

1944-8252

Iron fluoride with high operating voltage and theoretical energy density has been proposed as a high-performance cathode material for Li-ion batteries. However, the inertness of pristine bulk FeF3 results in poor Li kinetics and cycling life. Developing nanosheet-based electrode materials is a feasible strategy to solve these problems. Herein, on the basis of first-principles calculations, first the stability of FeF3 (012) nanosheet with different atomic terminations studied, then the Li-ion adsorption and diffusion kinetics were thoroughly probed, and finally the voltages for different Li concentrations were given. We found that F-terminated nanosheet is energetically favorable in a wide range of chemical potential, which provide a vehicle for lithium ion diffusion. Our Li-ion adsorption and diffusion kinetics study revealed that (1) the formation of Li dimer is the most preferred, (2) the Li diffusion energy barrier of Li dimer is lower than isolated Li atom (0.17 eV for Li dimer vs 0.22 eV for Li atom), and (3) the diffusion coefficient of Li is 1.06 x 10(-6) cm(2).s(-1), which is orders of magnitude greater than that of Li diffusion in bulk FeF3 (10(-13)-10(-11) cm(2).s(-1)). Thus, FeF3 nanosheet can act as an ultrahigh-rate cathode material for Li-ion batteries. More importantly, the calculated voltage and specific capacity of Li on the FeF3 (012) nanosheet demonstrate that it has a much more stable voltage profile than bulk FeF3 for a wide range of Li concentration. So, few layers FeF3 nanosheet provides the desired long-life energy density in Li-ion batteries. These above findings in the current study shed new light on the design of ultrahigh-rate and long-life FeF3 cathode material for Li-ion batteries.

nanosheet diffusion barrier diffusion coefficient iron fluoride atomistic insights

SCI ; EI

英语

通讯

Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund[U1501501]

Science & Technology - Other Topics ; Materials Science

Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:000423496500107

AMER CHEMICAL SOC

20180504690922

Atoms ; Calculations ; Cathodes ; Diffusion ; Diffusion barriers ; Dimers ; Ions ; Iron compounds ; Kinetics ; Lithium-ion batteries ; Nanosheets

Nanotechnology:761 ; Organic Polymers:815.1.1 ; Mathematics:921 ; Classical Physics; Quantum Theory; Relativity:931 ; Atomic and Molecular Physics:931.3 ; Solid State Physics:933

Web of Science

1.Xiangtan Univ, Sch Mat Sci & Engn, Key Lab Mat Design & Preparat Technol Hunan Prov, Xiangtan 411105, Hunan, Peoples R China
2.Xiangtan Univ, Sch Mat Sci & Engn, Minist Educ, Key Lab Low Dimens Mat & Applicat Technol, Xiangtan 411105, Hunan, Peoples R China
3.Xiangtan Univ, Hunan Prov Key Lab Electrochem Energy Storage & C, Key Lab Environm Friendly Chem & Applicat, Minist Educ,Sch Chem, Xiangtan 411105, Hunan, Peoples R China
4.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
5.Southwest Jiaotong Univ, Superconduct & New Energy R&D Ctr, Mail Stop 165, Chengdu 610031, Sichuan, Peoples R China

Yang, Zhenhua,Zhao, Shu,Pan, Yanjun,et al. Atomistic Insights into FeF3 Nanosheet: An Ultrahigh-Rate and Long-Life Cathode Material for Li-Ion Batteries[J]. ACS Applied Materials & Interfaces,2018,10(3):3142-3151.

Yang, Zhenhua.,Zhao, Shu.,Pan, Yanjun.,Wang, Xianyou.,Liu, Hanghui.,...&Shi, Xingqiang.(2018).Atomistic Insights into FeF3 Nanosheet: An Ultrahigh-Rate and Long-Life Cathode Material for Li-Ion Batteries.ACS Applied Materials & Interfaces,10(3),3142-3151.

Yang, Zhenhua,et al."Atomistic Insights into FeF3 Nanosheet: An Ultrahigh-Rate and Long-Life Cathode Material for Li-Ion Batteries".ACS Applied Materials & Interfaces 10.3(2018):3142-3151.