2005 Annual Meeting

Session: Molecular Simulation and Computation of Fuel Cells and Electrochemistry I

Presentations

12:30 PM

(510a) Multi-Paradigm Multi-Scale Simulations for Fuel Cell Catalysts and Membranes
William A. Goddard, Weiqiao Deng, Adri von Duin, YunHee Jang, Timo Jacob, Boris Merinov

12:50 PM

(510b) Alloy Surface Segregation in Reactive Environments Via Density Functional Theory and Atomistic Thermodynamics
John Kitchin, Matthias Scheffler

01:10 PM

(510c) Experimental and Theoretical Studies of Metal-Supported Pt Monolayer Catalysts for the Oxygen Reduction Reaction
Manos Mavrikakis, Ye Xu, Anand Nilekar, Radoslav R. Adzic, J. Zhang, M. B. Vukmirovic

01:30 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

01:50 PM

(510e) Large-Scale, First-Principles Screening of Alloys for Heterogeneous Catalysis
Jeff Greeley, Karsten W. Jacobsen, Jens K. Norskov

02:10 PM

(510f) Thermodynamic Guidelines for Determining Efficient Oxygen-Reduction Catalysts
Yixuan Wang, Sergio R. Calvo, Luis A. Agapito, Liuming Yan, Jorge M. Seminario

02:30 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