Design of Cathode Materials for Li-ion Batteries with High Capacity
EMSL Project ID
49554
Abstract
This project involves the understanding and design of new cathode materials for lithium-ion batteries by carrying out and analyzing electronic structure calculations employing density functional theory. We will especially examine Li8ZrO6 with Y3+, Ce3+, Fe3+, Mn2+, Co2+, Ni2+, Cu2+, Na+, Ag+, Zn2+, and Al3+ as cationic dopants, nitrogen and sulfur as ionic dopants, and Al3+ and F- co-dopants. We will also investigate the possibilities of using analogs of Li8ZrO6, such as Li8SnO6, Li8TiO6, Li8SiO6, Li8MnO6, and Li7NbO6 as cathode materials. Properties studied will include lattice structure, sites of doping, voltage, charge distribution, band structure, density of states, and lithium-ion diffusion.
Project Details
Project type
Exploratory Research
Start Date
2016-10-26
End Date
2017-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Huang S, P Verma, and DG Truhlar. 2017. "Localizing Holes as Polarons and Predicting Band Gaps, Defect Levels, and Delithiation Energies of Solid-State Materials with a Local Exchange-Correlation Funtional." Journal of Physical Chemistry C 121(43):23955–23963. doi:10.1021/acs.jpcc.7b09000