Theory and Modeling

Wednesday, 31 May 2017: 08:40-12:00
Grand Salon B - Section 10 (Hilton New Orleans Riverside)
Eugene Kotomin and Dane Morgan
(Invited) Descriptors, Defects, and DFT for Solid Oxide Fuel Cell Materials
D. Morgan, T. Mayeshiba, S. Xu, R. Jacobs (University of Wisconsin - Madison), W. Xie (University of California, Berkeley), Y. L. Lee (US Dept of Energy: National Energy Technology Laboratory), and Y. Shao-Horn (EEL/Massachusetts Institute of Technology)
Nanoscopic Ni Interfaced with Oxygen Conductive Supports: Link between Electrochemical and Catalytic Studies
Y. M. Hajar, M. S. E. Houache, U. Tariq (University of Ottawa), P. Vernoux (CNRS-IRCELYON), and E. A. Baranova (University of Ottawa)
(Invited) The Effect of (La,Sr)MnO3 Cathode Surface Termination on Its Electronic Structure
E. Kotomin, R. Merkle (Max Planck Institute for solid state research), Y. Mastrikov (Institute for solid state physics, University of Latvia), M. Kuklja (University of Maryland), and J. Maier (Max Planck Institute for solid state research)
First-Principles Study on Oxygen Reduction Reaction over La1-xSrxCoO3-δ
M. Koyama (INAMORI Frontier Research Center, Kyushu University) and T. Ishimoto (Hiroshima University)
Understanding Charge Transfer at Mg/MgH2 Interfaces for Hydrogen Storage
S. Kang, T. Ogitsu, S. A. Bonev, T. W. Heo (Lawrence Livermore National Laboratory), M. D. Allendorf (Sandia National Laboratories, Livermore, CA 94551-0969), and B. C. Wood (Lawrence Livermore National Laboratory)
Correlating the Onset of CO Disproportionation to Surface Chemistry on Ceria
J. Wang (Massachusetts Institute of Technology), S. R. Bishop (Kyushu University), Q. Lu, L. Sun (Massachusetts Institute of Technology), N. Tsvetkov (Massachusetts Institute of Technology, Cambridge, MA), G. Vardar, R. Bliem, M. Jansen (Massachusetts Institute of Technology), J. J. Gallet, F. Bournel (Synchrotron SOLEIL), I. Waluyo (Brookhaven National Laboratory), E. J. Crumlin (Advanced Light Source - LBNL), and B. Yildiz (Massachusetts Institute of Technology)