Wednesday, November 15, 2006: 3:15 PM-5:45 PM
Union Square 25 (Hilton San Francisco)
#452 - Molecular Modeling of Fuel Cells and Electrochemical Systems I (21006)
This session will focus on the development and applications of computational chemistry and physics methods (ab initio, quantum and classical molecular dynamics, quantum and classical Monte Carlo, dynamic Monte Carlo) and multiscale modeling techniques to the understanding and design of materials and processes for fuel cells and other electrochemical power sources. We welcome papers including but not limited to the following topics: catalysis, electrocatalysis, ionic and electronic transport, electrode and electrolyte materials, dissolution, nucleation, electrodeposition, and corrosion. We welcome related experimental papers, especially if they are integrated with theoretical studies.
Chair:Perla B. Balbuena
CoChair:Dean Wheeler
3:15 PMEfficient Surface Chemistry Simulations and Applications to Pem Fuel Cell Electrochemistry
Varun Rai, Heinz Pitsch
3:34 PMA First-Principles Analysis of Electrocatalytic Oxidation of Co at the Dmfc Anode
Michael J. Janik, Matthew Neurock
3:53 PMA Density-Functional Theory Study of Hydrogen Underpotential Deposition on Platinum Electrode
Juan J. Mateo, Marius J. Vilkas, Yasuyuki Ishikawa
4:12 PMTheoretical Study of the Adsorption/Dissociation of Oxygen on Pt(111) in Electric Double Layer (Edl) for a Pem Fuel Cell
Pezhman Shirvanian, Ron Brost, Shinichi Hirano
4:31 PMDissolution of a Platinum Catalyst in Acid Medium: Density Functional Theory Study
Zhihui Gu, Perla B. Balbuena
4:50 PMNear-Surface Alloys for Improved Electrocatalysis
Anand Nilekar, Ye Xu, J. Zhang, M. B. Vukmirovic, Kotaro Sasaki, Radoslav R. Adzic, Manos Mavrikakis
5:09 PMModified-Methanol Dehydrogenase Enzymatic Catalysts for Fuel Cell Applications
Nagesh B. Idupulapati, Rekha M. George, Daniela S. Mainardi
5:27 PMMolecular Dynamics Analysis of Methanol Cross-over for Direct Methanol Fuel Cells
Chin-Hsien Cheng, Peng-Yu Chen, Che-Wun Hong

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