Molecular Simulation and Computation of Fuel Cells and Electrochemistry I

Preliminary Program subject to change

21021 Molecular Simulation and Computation of Fuel Cells and Electrochemistry I

Overview

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.

Primary Sponsor

Computational Molecular Science and Engineering Forum (21)

Chair

Perla B. Balbuena
Professor
Texas A&M University
Department of Chemical Engineering
College Station, TX 77843
Email: balbuena@tamu.edu

CoChair

Jorge Seminario
Professor
Texas A&M University
Department of Chemical Engineering
College Station, TX 77843
Phone Number: xxx-xxx-xxxx
Email: seminario@tamu.edu

Multi-Paradigm Multi-Scale Simulations for Fuel Cell Catalysts and Membranes
William A. Goddard III¹, Boris Merinov², Seung Soon Jang², Adri von Duin², YunHee Jang², Weiqiao Deng² and Timo Jacob², (1)Chemistry and Chemical Engineering Division, California Institute of Technology, Materials and Process Simulation Center (MC 139-74), 1200 E. California Blvd, Pasadena, CA 91125, (2)California Institute of Technology, Materials and Process Simulation Center (MC 139-74), 1200 E. California Blvd, Pasadena, CA 91125

Alloy Surface Segregation in Reactive Environments Via Density Functional Theory and Atomistic Thermodynamics
John Kitchin, Karsten Reuter and Matthias Scheffler, Abt. Theorie, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, Berlin, Germany

Experimental and Theoretical Studies of Metal-Supported Pt Monolayer Catalysts for the Oxygen Reduction Reaction
Anand Nilekar¹, Ye Xu¹, J. Zhang², M. B. Vukmirovic², Radoslav R. Adzic² and Manos Mavrikakis¹, (1)University of Wisconsin, Department of Chemical Engineering, 1415 Engineering Dr. #2010, Madison, WI 53706, (2)Materials Science, Brookhaven National Lab, Upton, NY 11973

Insights into the Overpotential for Oxygen Reduction on Pt and Pt Skin Alloys: a Comparison of Theory and Experiment
Matthew Neurock¹, Michael J. Janik², Sally A. Wasileski¹, Alfred Anderson³ and Sanjeev Mukerjee⁴, (1)University of Virginia, 102 Engineers' Way, Charlottesville, VA 22904-4741, (2)Chemical Engineering, University of Virginia, 102 Engineers' Way, Charlottesville, VA 22904, (3)Chemistry, Case Western Reserve University, Cleveland, OH, (4)Department of Chemistry, Northeastern University, Boston, MA

Large-Scale, First-Principles Screening of Alloys for Heterogeneous Catalysis
Jeff Greeley, Karsten W. Jacobsen and Jens K. Norskov, Center for Atomic-scale Materials Physics, Dept. of Physics, Technical University of Denmark, Lyngby, Denmark

Thermodynamic Guidelines for Determining Efficient Oxygen-Reduction Catalysts
Perla B. Balbuena¹, Yixuan Wang¹, Sergio R. Calvo¹, Luis A. Agapito², Liuming Yan¹ and Jorge M. Seminario², (1)Department of Chemical Engineering, Texas A&M University, College Station, TX 77843, (2)Department of Chemical Engineering and Department of Electrical Engineering, Texas A&M University, College Station, TX 77843

A Density Functional Model for Tuning the Charge Transfer between the Platinum Catalyst Electrode and Chemisorbed Species Via the Electrode Potential
Pezhman Alireza Shirvanian, Department of Mechanical Engineering, Stanford University, ME department, MC3035, 488-Escondido, Stanford, CA 940305

Computational Molecular Science and Engineering Forum