Predictive Materials Modeling for Li-Air Battery Systems

PI Name: 
Larry Curtiss
PI Email:
Argonne National Laboratory
Allocation Program: 
Allocation Hours at ALCF: 
100 Million
Research Domain: 
Materials Science

A rechargeable Lithium/Air battery can potentially store five to ten times the energy of a Lithium/Ion battery of the same weight and no other potential battery technology comes close. Realizing this enormous potential is a very challenging scientific problem both for experimental and computational investigations and will require development of new electrode materials and electrolytes. Utilization of petascale supercomputer simulations can help understand key scientific problems and advance solutions to them.

Over the last three years, several important goals have been achieved; the subtle chemical and physical properties have been revealed, the chemical discharge and re-charge process has been identified, and the establishment of the peta-scale simulations was used to understand the scientific problems associated with the Lithium/Air batteries. Despite much progress, a detailed molecular description of the electron transfer to oxygen during the discharge process and of the subsequent nucleation and growth process is still lacking.

This project will use large-scale simulations to understand and address key challenges of the physical and chemical mechanisms of Lithium/Air batteries. The goal of this research being carried out by Curtiss’ team is to help discover breakthrough materials for Lithium/Air batteries that will be able to deliver more than 1000 Wh/kg, while sustaining many recharging cycles. Such batteries could enable widespread deployment of electric vehicles; greatly reducing the U.S. dependence on foreign oil, as 81% of imported oil is burned for road transportation uses (2007 data).