Computational Studies on Battery and Fuel Cell Materials - Battery
Monday, May 12, 2014: 14:00-16:20
Indian River, Ground Level (Hilton Orlando Bonnet Creek)
Chairs:
Donald Tryk
and
Juan A. Santana
14:40
Dopant Based Stabilization of LiCoO2: Insight from First-Principles Calculations
J. A. Santana, J. Kim (Materials Science and Technology Division, Oak Ridge National Laboratory), P. R. Kent (Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Computer Science and Mathematics Division, Oak Ridge National Laboratory), and R. A. Fernando (Materials Science and Technology Division, Oak Ridge National Laboratory)
15:20
First-Principles Computational Studies on Li-Ion Battery Cathode Materials
J. J. Saavedra-Arias (Department of Physics, Universidad Nacional, Heredia 40101, Costa Rica), V. R. Chitturi (Department of Chemistry and the Chemical Physics Program, University of Puerto Rico, San Juan, PR 00936, USA, Department of Physics and Institute for Functional Nanomaterials, University of Puerto Rico, San Juan, PR 00936, USA), R. S. Katiyar (Department of Physics, University of Puerto Rico-Rio Piedras), and Y. Ishikawa (Department of Chemistry and the Chemical Physics Program, University of Puerto Rico, San Juan, PR 00936, USA)
15:40
Ab Initio-Based Multiscale Simulations of Conversion Reactions in Lithium-Ion Batteries
A. A. Franco (Laboratoire de Réactivité et de Chimie des Solides - Université de Picardie Jules Verne & CNRS UMR 7314, Réseau sur le Stockage Electrochimique de l’Energie (RS2E), FR CNRS 3459), M. L. Doublet (ICG-CTMM, Réseau sur le Stockage Electrochimique de l’Energie (RS2E), FR CNRS 3459), T. K. Nguyen (Laboratoire de Réactivité et de Chimie des Solides - Université de Picardie Jules Verne & CNRS UMR 7314, Réseau sur le Stockage Electrochimique de l’Energie (RS2E), FR CNRS 3459), J. P. Chehab, and Y. Mammeri (LAMFA - Université de Picardie Jules Verne & CNRS UMR 7352)
