Computational Molecular Science and Engineering Forum | |||
| Session 452 - Molecular Modeling of Fuel Cells and Electrochemical Systems I | |||
| 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 | ||
| CoSponsor(s): | Energy Conversion Topical C: Fuel Cells and Alternative Fuel Systems | ||
| 452a | Efficient Surface Chemistry Simulations and Applications to Pem Fuel Cell Electrochemistry Varun Rai, Heinz Pitsch | ||
| 452b | A First-Principles Analysis of Electrocatalytic Oxidation of Co at the Dmfc Anode Michael J. Janik, Matthew Neurock | ||
| 452c | A Density-Functional Theory Study of Hydrogen Underpotential Deposition on Platinum Electrode Juan J. Mateo, Marius J. Vilkas, Yasuyuki Ishikawa | ||
| 452d | Theoretical 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 | ||
| 452e | Dissolution of a Platinum Catalyst in Acid Medium: Density Functional Theory Study Zhihui Gu, Perla B. Balbuena | ||
| 452f | Near-Surface Alloys for Improved Electrocatalysis Anand Nilekar, Ye Xu, J. Zhang, M. B. Vukmirovic, Kotaro Sasaki, Radoslav R. Adzic, Manos Mavrikakis | ||
| 452g | Modified-Methanol Dehydrogenase Enzymatic Catalysts for Fuel Cell Applications Nagesh B. Idupulapati, Rekha M. George, Daniela S. Mainardi | ||
| 452h | Molecular Dynamics Analysis of Methanol Cross-over for Direct Methanol Fuel Cells Chin-Hsien Cheng, Peng-Yu Chen, Che-Wun Hong | ||
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