Session 2

Thursday, May 16, 2013: 08:20-16:20
Willow Ballroom East, Mezzanine Level (Sheraton)
08:20
1322
Electrocatalysis from First Principles: Electrocatalytic Reduction of Oxygen
Matthew Neurock, Ph.D., University of Virginia
09:00
1323
Density Functional Theory Computation of Electrochemical Activation Barriers
Michael John Janik, Ph.D. Chemical Engineering, The Pennsylvania State University
09:40
Break
10:00
1324
Continuum Solvation Models for Computational Electrochemistry: Recent Advances
Aleksandr V. Marenich, University of Minnesota; Christopher J. Cramer, University of Minnesota; Donald G. Truhlar, University of Minnesota
10:40
1325
Carbon Removal from the Anodes of Solid Oxide Fuel Cells: Insights from Ab Initio Calculations
Maxim Shishkin, University of Calgary
11:20
1326
Development and Applications of Multi-Scale, Multi-Physics Simulators Based on Ultra-Accelerated Quantum Chemical Molecular Dynamics for Battery Technologies
Akira Miyamoto, Ph.D., Tohoku University; Ryuji Miura, Ph.D., Tohoku University; Ai Suzuki, Ph.D., Tohoku University; Nozomu Hatakeyama, Ph.D., Tohoku University; Sumio Kozawa, Ph.D., Tohoku University; Mark C. Williams, PhD, Tohoku University
12:00
Intermission
14:20
1327
Simulation of Fick’s Second Law for Spatially Variant Diffusion Coefficients
Krysti L. Knoche, B.S., The University of Iowa; Paul D. Moberg, M.S., The University of Iowa; Chaminda Hettige, Ph.D., The University of Iowa; Johna Leddy, Ph.D., The University of Iowa
15:00
Break
15:20
1328
Coverage Dependent Energetics for Sulfur Poisoning of Ni Based Anodes
Dayadeep Monder, PhD, Indian Institute of Technology Hyderabad; Kunal Karan, University of Calgary
15:40
1329
Redox Reaction Mechanisms with Non-Triiodide Mediators in Dye-Sensitized Solar Cells by Redox Potential Calculations
Ryota Jono, Ph.D., The University of Tokyo; Masato Sumita, National Institute for Materials Science (NIMS); Yoshitaka Tateyama, National Institute for Materials Science (NIMS); Koichi Yamashita, The University of Tokyo
16:00
1330
Effect of Media on the ORR Activity of Nonprecious Metal Model Catalysts: An Ab Initio Study
Hongjuan Zhu, The University of Tennessee; Stephen J. Paddison, Ph.D., The University of Tennessee; Thomas A. Zawodzinski, The University of Tennessee
See more of: I2: Computational Chemistry
See more of: Physical and Analytical Electrochemistry
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