| 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. |
Efficient Surface Chemistry Simulations and Applications to Pem Fuel Cell Electrochemistry
Varun Rai and Heinz Pitsch, Department of Mechanical Engineering, Stanford University, Stanford, CA 94305 |
A First-Principles Analysis of Electrocatalytic Oxidation of Co at the Dmfc Anode
Michael J. Janik, Chemical Engineering, University of Virginia, 102 Engineers' Way, Charlottesville, VA 22904 and Matthew Neurock, University of Virginia, 102 Engineers' Way, Charlottesville, VA 22904 |
A Density-Functional Theory Study of Hydrogen Underpotential Deposition on Platinum Electrode
Juan J. Mateo, Marius J. Vilkas and Yasuyuki Ishikawa, Chemistry, University of Puerto Rico, P. O. Box 23346, San Juan, Puerto Rico, PR 00931-3346 |
Theoretical Study of the Adsorption/Dissociation of Oxygen on Pt(111) in Electric Double Layer (Edl) for a Pem Fuel Cell
Pezhman Shirvanian1, Ron Brost2 and Shinichi Hirano2, (1)Research& Advanced Engineering, Fuel Cell Research Department, Ford Motor Co., ASC, 1201 Village Rd, Dearborn, MI 48124, (2)Ford Motor Co., Dearborn, MI 48124 |
Dissolution of a Platinum Catalyst in Acid Medium: Density Functional Theory Study
Zhihui Gu, Texas A&M University, DEPARTMENT OF CHEMICAL ENGINEERING, College Station, TX 77843 and Perla B. Balbuena, Chemical Engineering, Texas A&M University, DEPARTMENT OF CHEMICAL ENGINEERING, College Station, TX 77843 |
Near-Surface Alloys for Improved Electrocatalysis
Anand Nilekar1, Ye Xu2, J. Zhang3, M. B. Vukmirovic3, Kotaro Sasaki3, Radoslav R. Adzic3 and Manos Mavrikakis4, (1)University of Wisconsin, Department of Chemical Engineering, 1415 Engineering Dr. #2010, Madison, WI 53706, (2)Computer Science and Mathematics Division, Oak Ridge National Laboratory, P.O. Box 2008, MS-6367, Oak Ridge, TN 37831-6367, (3)Materials Science, Brookhaven National Lab, Upton, NY 11973, (4)Department of Chemical Engineering, University of Wisconsin - Madison, 1415 Engineering Dr., Madison, WI 53706 |
Modified-Methanol Dehydrogenase Enzymatic Catalysts for Fuel Cell Applications
Nagesh B. Idupulapati, Rekha M. George and Daniela S. Mainardi, Louisiana Tech University, 911 Hergot St., Ruston, LA 71272 |
Molecular Dynamics Analysis of Methanol Cross-over for Direct Methanol Fuel Cells
Chin-Hsien Cheng, Peng-Yu Chen and Che-Wun Hong, Department of Power Mechanical Engineering, National Tsing Hua University, Hsinchu, Taiwan |
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