期刊论文

Tse, John S.;Liu, Li-Min

英文

Journal of Physical Chemistry Letters

1948-7185

2016

7

22

4795-4801

10.1021/acs.jpclett.6b02351

National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [51572016, U1530401, 11447011, 51602092]; China Postdoctoral Science FoundationChina Postdoctoral Science Foundation [2016T90029]; Hunan Provincial Natural Science Foundation of ChinaNatural Science Foundation of Hunan Province [2015JJ6013]; Construct Program for Key Disciplines in Hunan Province; Tianhe-2JK computing time award at the Beijing Computational Science Research Center (CSRC); Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund

本校为其他机构

Liquid electrolytes play an important role in commercial lithium-ion (Li-ion) batteries as a conduit for Li-ion transfer between anodes and cathodes. It is generally believed that the Li-ions move along with the salt ions; thus, Li-ion diffusion is only affected by the viscosity and salt concentration in the liquid electrolytes based on the Stokes-Einstein equation. In this study, a novel and faster Li-ion diffusion mechanism in electrolytes containing a cyanogen group is identified from first-principles molecular dynamics (FPMD) simulations. In this mechanism, the Li-ions are first detached f...