First Principles for Electrode Materials

Persson, Kristin

Monday, 30 May 2016: 08:30-11:50

Indigo 202 A (Hilton San Diego Bayfront)

Chairs:

Kristin A Persson and Ying Shirley Meng

08:30

398

(Invited) Elucidation of Lithiation Process As a Function of Structural and Chemical Transformations in Li₂MnO₃

K. A. Persson (University of California at Berkeley) and Y. Shin (Lawrence Berkeley National Laboratory)

09:00

399

Theory of the Manganese Disproportionation at the (100) Surface of LiMn₂O₄

C. Liu, M. Voeroes, H. Iddir, R. Benedek, and L. Curtiss (Argonne National Laboratory)

09:20

400

Thermophysical Properties of LiFePO₄: DFT+U Computations Combined with a Thermodynamically Self-Consistent (TSC) Method

A. Seifitokaldani (Department of Chemistry, University of Montréal), A. E. Gheribi (Chemical Engineering Department Polytechnique Montreal), M. Dollé (Department of Chemistry, University of Montréal), and P. Chartrand (Chemical Engineering Department Polytechnique Montreal)

401

Graphite Phase Behavior during Lithium (de)Intercalation (Cancelled)

10:00

Break

10:20

402

(Invited) Recent Density Functional Theory Investigations in Electrode Materials for Rechargeable Batteries

E. Arroyo-de Dompablo (Universidad Complutense de Madrid)

10:50

403

The Decomposition Mechanism of Crystalline Lioh on Ruthenium in Non-Aqueous Lithium-Oxygen Batteries: A First-Principles Study

H. Jiang and T. Zhao (The Hong Kong University of Science and Technology)