Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 116, Issue 18, Pages 9852-9861Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp212415x
Keywords
-
Funding
- U.S. Deparment of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]
- Nanostructures for Electrical Energy Storage (NEES), an Energy Frontier Research Center
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DESC0001160]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
Ask authors/readers for more resources
Density functional theory and ab initio molecular dynamics simulations are applied to investigate the initial steps of ethylene carbonate (EC) decomposition on spinel Li0.6Mn2O4(100) surfaces. EC is a key component of the electrolyte used in lithium ion batteries. We predict a slightly exothermic EC bond-breaking event on this oxide facet, which facilitates subsequent EC oxidation and proton transfer to the oxide surface. Both the proton and the partially decomposed EC fragment weaken the Mn-O ionic bonding network. Implications for an interfacial film made of decomposed electrolyte on cathode surfaces, and LixMn2O4 dissolution during power cycling, are discussed.
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
Share Paper
