First-Principles Study of Advanced Energy MaterialsWhen: Tuesday, February 21, 2012 at 3:00 pm
Where: DA 114
Speaker: Fei Zhou
Sponsor: Physics Colloquium
This presentation covers modeling of advanced materials for energy applications, combining first-principles electronic structure calculations and multi-scale techniques. In electrochemical energy storage with rechargeable lithium-ion battery, a theoretical account of the thermodynamic and kinetic properties of LiFePO4, a important cathode material, and ways to improve its performance, will be given. In electrochemical capacitor (supercapacitor), the energy storage mechanism of RuO2, Nb2O5 and WO3 will be discussed. The third example is the development and application of computational methods to accurately model f-element compounds, including nuclear fuels and rare earth permanent magnets.