First-principles modeling of Li-air battery materials

Of the many possible battery chemistries, the so-called ``Li-air'' system is noteworthy in that its theoretical capacity ($\sim $5 kWh/kg, including mass of oxygen) exceeds that of any electrochemical system. Perhaps more importantly, the simplified composition of its air cathode -- involving only the inlet of oxygen from the atmosphere -- has the potential to provide cost benefits in comparison to the Li-ion systems of today. Although the first rechargeable Li-air battery was demonstrated by Abraham and Jiang 14 years ago, its performance in many dimensions remains poor, and relatively little computational work has been done to elucidate performance-limiting phenomena. This talk will introduce the basic properties and main performance issues associated with Li-air batteries. Opportunities for first-principles modeling to assist in overcoming these obstacles will be highlighted.