| Thursday, 3 November 2005: 12:30 PM-3:00 PM | |||
| 264 (Cincinnati Convention Center) | |||
Computational Molecular Science and Engineering Forum (21) | |||
| #510 - Molecular Simulation and Computation of Fuel Cells and Electrochemistry I (21021) | |||
| 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. | |||
| CoChair: | Jorge Seminario | ||
| Chair: | Perla B. Balbuena | ||
| 12:30 PM | 510a | Multi-Paradigm Multi-Scale Simulations for Fuel Cell Catalysts and Membranes William A. Goddard III, Boris Merinov, Seung Soon Jang, Adri von Duin, YunHee Jang, Weiqiao Deng, Timo Jacob | |
| 12:50 PM | 510b | Alloy Surface Segregation in Reactive Environments Via Density Functional Theory and Atomistic Thermodynamics John Kitchin, Karsten Reuter, Matthias Scheffler | |
| 1:10 PM | 510c | Experimental and Theoretical Studies of Metal-Supported Pt Monolayer Catalysts for the Oxygen Reduction Reaction Anand Nilekar, Ye Xu, J. Zhang, M. B. Vukmirovic, Radoslav R. Adzic, Manos Mavrikakis | |
| 1:30 PM | 510d | Insights into the Overpotential for Oxygen Reduction on Pt and Pt Skin Alloys: a Comparison of Theory and Experiment Matthew Neurock, Michael J. Janik, Sally A. Wasileski, Alfred Anderson, Sanjeev Mukerjee | |
| 1:50 PM | 510e | Large-Scale, First-Principles Screening of Alloys for Heterogeneous Catalysis Jeff Greeley, Karsten W. Jacobsen, Jens K. Norskov | |
| 2:10 PM | 510f | Thermodynamic Guidelines for Determining Efficient Oxygen-Reduction Catalysts Perla B. Balbuena, Yixuan Wang, Sergio R. Calvo, Luis A. Agapito, Liuming Yan, Jorge M. Seminario | |
| 2:30 PM | 510g | A Density Functional Model for Tuning the Charge Transfer between the Platinum Catalyst Electrode and Chemisorbed Species Via the Electrode Potential Pezhman Alireza Shirvanian | |
| Sponsor: | Computational Molecular Science and Engineering Forum | ||
| Cosponsors: | Energy and Transport Processes | ||
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