Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 8, Issue 13, Pages 2812-2818Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b00898
Keywords
-
Categories
Funding
- Industrial Strategic Technology Development Program - Ministry of Trade, Industry, and Energy (MOTIE) of Korea [10041589]
- National Research Foundation of Korea - Korean Government (MSIP) [NRF-2011-C1AA001-0030538]
- Korea Institute of Science and Technology [2E27090, 2E26940]
Ask authors/readers for more resources
We propose the ReaxFF reactive force field as a simulation protocol for predicting the evolution of solid-electrolyte interphase (SEI) components such as gases (C2H4, CO, CO2, CH4, and C2H6), and inorganic (Li2CO3, Li2O, and LiF) and organic (ROLi and ROCO2Li: R = -CH3 or -C2H5) products that are generated by the chemical reactions between the anodes and liquid electrolytes. Re-IYFF was developed from ab initio results, and a molecular dynamics simulation with ReaxFF realized the prediction of SEI formation under real experimental conditions and with a reasonable computational cost. We report the effects on SEI formation of different kinds of Si anodes (pristine Si and SiOx), of the different types and compositions of various carbonate electrolytes, and of the additives. From the results, we expect that ReaxFF will be very useful for the development of novel electrolytes or additives and for further advances in Li-ion battery technology.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available