TY - JOUR
T1 - High-throughput computational design of cathode coatings for Li-ion batteries
AU - Aykol, Muratahan
AU - Kim, Soo
AU - Hegde, Vinay I.
AU - Snydacker, David
AU - Lu, Zhi
AU - Hao, Shiqiang
AU - Kirklin, Scott
AU - Morgan, Dane
AU - Wolverton, C.
N1 - Funding Information:
S. Kim was supported by Northwestern-Argonne Institute of Science and Engineering (NAISE). V.I.H. was supported by the National Science Foundation through grant DMR-1309957. S. Kirklin (OQMD calculations and qmpy software) was supported by the Center for Electrical Energy Storage: Tailored Interfaces, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
Publisher Copyright:
© The Author(s) 2016.
PY - 2016/12/14
Y1 - 2016/12/14
N2 - Cathode degradation is a key factor that limits the lifetime of Li-ion batteries. To identify functional coatings that can suppress this degradation, we present a high-throughput density functional theory based framework which consists of reaction models that describe thermodynamic and electrochemical stabilities, and acid-scavenging capabilities of materials. Screening more than 130,000 oxygen-bearing materials, we suggest physical and hydrofluoric-acid barrier coatings such as WO3, LiAl5O8 and ZrP2O7 and hydrofluoric-acid scavengers such as Sc2O3, Li2CaGeO4, LiBO2, Li3NbO4, Mg3 (BO3)2 and Li2MgSiO4. Using a design strategy to find the thermodynamically optimal coatings for a cathode, we further present optimal hydrofluoric-acid scavengers such as Li2 SrSiO4, Li2CaSiO4 and CaIn2O4 for the layered LiCoO2, and Li2GeO3, Li4NiTeO6 and Li2MnO3 for the spinel LiMn2O4 cathodes. These coating materials have the potential to prolong the cycle-life of Li-ion batteries and surpass the performance of common coatings based on conventional materials such as Al2O3, ZnO, MgO or ZrO2.
AB - Cathode degradation is a key factor that limits the lifetime of Li-ion batteries. To identify functional coatings that can suppress this degradation, we present a high-throughput density functional theory based framework which consists of reaction models that describe thermodynamic and electrochemical stabilities, and acid-scavenging capabilities of materials. Screening more than 130,000 oxygen-bearing materials, we suggest physical and hydrofluoric-acid barrier coatings such as WO3, LiAl5O8 and ZrP2O7 and hydrofluoric-acid scavengers such as Sc2O3, Li2CaGeO4, LiBO2, Li3NbO4, Mg3 (BO3)2 and Li2MgSiO4. Using a design strategy to find the thermodynamically optimal coatings for a cathode, we further present optimal hydrofluoric-acid scavengers such as Li2 SrSiO4, Li2CaSiO4 and CaIn2O4 for the layered LiCoO2, and Li2GeO3, Li4NiTeO6 and Li2MnO3 for the spinel LiMn2O4 cathodes. These coating materials have the potential to prolong the cycle-life of Li-ion batteries and surpass the performance of common coatings based on conventional materials such as Al2O3, ZnO, MgO or ZrO2.
UR - http://www.scopus.com/inward/record.url?scp=85006173486&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85006173486&partnerID=8YFLogxK
U2 - 10.1038/ncomms13779
DO - 10.1038/ncomms13779
M3 - Article
C2 - 27966537
AN - SCOPUS:85006173486
SN - 2041-1723
VL - 7
JO - Nature Communications
JF - Nature Communications
M1 - 13779
ER -