Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 122, Issue 20, Pages 10783-10791Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.8b03046
Keywords
-
Funding
- Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy under the Advanced Battery Materials Research (BMR) Program [DE-EE0007766]
- CAPES Foundation, Ministry of Education of Brazil [BEX 11941/13-8]
Ask authors/readers for more resources
Using reactive molecular dynamics simulations, we evaluate atomistic-level interactions leading to the formation of surface films on a Li-metal (100) surface in contact with an electrolyte solution. We observe the evolution of the interfacial region and the formation of well-defined regions with varying density and oxidation state of Li; the penetration of electrolyte molecules and in some cases their electron transfer-driven decomposition leading to the initial formation of solid electrolyte interphase products. The simulations are done in the absence of a bias potential and using various electrolyte compositions including highly reactive solvents such as ethylene carbonate and less reactive solvents such as 1,3-dioxolane mixed with a 1 M concentration of a lithium salt. The structure and oxidation state of Li and some of the fragments are followed through the metal dissolution process. The results are important to understand the nature of the Li-metal anode/electrolyte interface at open-circuit potential.
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