Atomic-Scale Dynamics and Storage Performance of Na/K on FeF3 Nanosheet

Zhao, Shu1,2; Li, Yang1,2; Yang, Zhenhua1,2; Wang, Xianyou3; Shi, Xingqiang4

2019-05-15

10.1021/acsami.9b03077

ACS Applied Materials & Interfaces   影响因子和分区

1944-8244

1944-8252

Developing highly efficient FeF3-based cathode materials for Na/K-ion batteries is greatly needed, which needs long cycling life and rate performance besides large voltage and capacity. Accordingly, we designed a two-dimensional (2D) FeF3 nanosheet to obtain highly efficient Na/K-ion batteries. Moreover, first-principles calculations were implemented to discuss systematically the Na and K storage mechanism on the FeF3(012) nanosheet. The adsorption energies of Na and K are -3.55 and -3.98 eV, respectively, which can guarantee the Na/K loading process. Interestingly, Na and K adatoms on FeF3(012) prefer to get together in the form of the Na dimer and K tetramer, respectively. Energy barrier of the K tetramer is lower than that of the Na dimer (0.43 eV vs 0.45 eV). As a result, the K tetramer possesses a larger diffusion coefficient than the Na dimer (4.22 x 10(-1) cm(2).s(-1) vs 3.32 x 10(-10) cm(2).s(-1)) That is to say, good Na/K-ion mobility can be achieved. Also, the FeF3(012) nanosheet exhibits high initial discharge voltage (4.10 V for K and 3.74 V for Na). Moreover, it has a stable discharge voltage curve in Na/K-ion batteries. Besides, the FeF3(012) nanosheet is more favorable to be fabricated as a flexible cathode material for potassium batteries. Therefore, the 2D FeF3 nanosheet belongs to a promising cathode material in Na/K-ion batteries.

Na/K-ion batteries first-principles calculations FeF3(012) nanosheet cycling life rate performance

SCI ; EI

英语

通讯

Shenzhen Fundamental Research Foundation[JCYJ20170817105007999]

Science & Technology - Other Topics ; Materials Science

Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:000468364500033

AMER CHEMICAL SOC

20192106966679

Calculations ; Cathodes ; Fluorine compounds ; Iron compounds ; Nanosheets ; Oligomers ; Secondary batteries ; Sodium ; Sodium compounds

Alkali Metals:549.1 ; Secondary Batteries:702.1.2 ; Nanotechnology:761 ; Organic Polymers:815.1.1 ; Mathematics:921 ; 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, Key Lab Low Dimens Mat & Applicat Technol, Minist Educ, Xiangtan 411105, Hunan, Peoples R China
3.Xiangtan Univ, Hunan Prov Key Lab Electrochem Energy Storage & C, Natl Local Joint Engn Lab Key Mat New Energy Stor, Natl Base Int Sci & Technol Cooperat,Sch Chem, Xiangtan 411105, Hunan, Peoples R China
4.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China

Zhao, Shu,Li, Yang,Yang, Zhenhua,et al. Atomic-Scale Dynamics and Storage Performance of Na/K on FeF3 Nanosheet[J]. ACS Applied Materials & Interfaces,2019,11(19):17425-17434.

Zhao, Shu,Li, Yang,Yang, Zhenhua,Wang, Xianyou,&Shi, Xingqiang.(2019).Atomic-Scale Dynamics and Storage Performance of Na/K on FeF3 Nanosheet.ACS Applied Materials & Interfaces,11(19),17425-17434.

Zhao, Shu,et al."Atomic-Scale Dynamics and Storage Performance of Na/K on FeF3 Nanosheet".ACS Applied Materials & Interfaces 11.19(2019):17425-17434.