First-principles study of intercalation of alkali ions in FeSe for solid-state batteries

Jiang, Zhiqiang1; Gu, Xiao1,2; Wang, Linxia2; Huang, Li2

2016-08-16

10.1016/j.cplett.2016.07.040

CHEMICAL PHYSICS LETTERS   影响因子和分区

0009-2614

1873-4448

Electrochemical properties of alkali ions (Li+, Na+, and K+) intercalating into FeSe have been studied based on first-principles calculations within density functional theory. The intercalation sites of lithium ions are found to be different from sodium and potassium ions due to the small ionic radius of lithium. Calculations of minimum energy path on the diffusions of Li+, Na+, and K+ in FeSe show that the activation energies for those alkali ions increase with their ionic radii. Lithium ions have a rather smaller diffusion barrier of about 0.20 eV, which leads to a bigger diffusion coefficient of about 6.3 x 10(-6) cm(2)/s. We also show that FeSe has a flat discharging stage at about 1.0 V with lithium ions. These results indicate that XFe2Se2 (X = Li, Na, K) may be potential electrochemical active materials, especially for solid-state electrolyte and supercapacitors. (C) 2016 Elsevier B.V. All rights reserved.

SCI ; EI

英语

通讯

Shenzhen Key Laboratory of Thermoelectric Materials[ZDSYS2014111816043451]

Chemistry ; Physics

Chemistry, Physical ; Physics, Atomic, Molecular & Chemical

WOS:000383009700043

ELSEVIER SCIENCE BV

20163002644216

Activation energy ; Calculations ; Density functional theory ; Diffusion ; Intercalation ; Ions ; Iron compounds ; Lithium ; Lithium-ion batteries ; Selenium compounds ; Sodium compounds ; Solid electrolytes ; Solid state devices

Lithium and Alloys:542.4 ; Semiconductor Devices and Integrated Circuits:714.2 ; Physical Chemistry:801.4 ; Chemical Agents and Basic Industrial Chemicals:803 ; Mathematics:921 ; Probability Theory:922.1

CHEMISTRY

Web of Science

1.Chongqing Univ, Dept Appl Phys, Chongqing 400044, Peoples R China
2.South Univ Sci & Technol China, Dept Phys, Shenzhen 518055, Guangdong, Peoples R China

Jiang, Zhiqiang,Gu, Xiao,Wang, Linxia,et al. First-principles study of intercalation of alkali ions in FeSe for solid-state batteries[J]. CHEMICAL PHYSICS LETTERS,2016,659:230-233.

Jiang, Zhiqiang,Gu, Xiao,Wang, Linxia,&Huang, Li.(2016).First-principles study of intercalation of alkali ions in FeSe for solid-state batteries.CHEMICAL PHYSICS LETTERS,659,230-233.

Jiang, Zhiqiang,et al."First-principles study of intercalation of alkali ions in FeSe for solid-state batteries".CHEMICAL PHYSICS LETTERS 659(2016):230-233.