QM Modeling 1

Monday, 2 October 2017: 10:00-12:00
National Harbor 4 (Gaylord National Resort and Convention Center)
10:00
Computational Study of the Effect of Surface-Bound Disulfide on the Oxygen Reduction Reaction
T. C. Allison (National Institute of Standards and Technology) and Y. Tong (Department of Chemistry, Georgetown University)
 
2016
Oxygen Reduction Reaction Catalytic Sites on Carbon-CoatedĀ Fe3C Catalyst (Cancelled)
11:00
Density Functional Theory Studies of CO-Tolerant Stabilized Platinum Skin/Platinum Alloy Catalysts for the Hydrogen Oxidation Reaction
D. A. Tryk, H. Yano (Fuel Cell Nanomaterials Center, University of Yamanashi), G. Shi, Y. Ogihara (University of Yamanashi), A. Iiyama, and H. Uchida (Fuel Cell Nanomaterials Center, University of Yamanashi)
11:20
11:40
Theoretical Characterization of the Electronic and Optical Properties of Beryllium and Nitrogen Co-Doped Graphene: A Proposed P-Type Semiconductor for Nanoelectronic and Optoelectronic Applications
O. Olaniyan, E. R. Mapasha, A. A. Khaleed, I. Emmanuel (University of Pretoria), and N. Manyala (Physics Department, University of Pretoria)