2004 Joint International Meeting

October 3-October 8, 2004


X1 - Computational Chemistry and Electrochemistry

Industrial Electrolysis and Electrochemical Engineering/Physical Electrochemistry/Battery

Thursday, October 7, 2004

Nautilis 1, Level 6, Mid Pacific Conference Center

Co-Chairs: P. B. Balbuena and T. Osaka

08:001981 Theoretical Model for Predicting Potentials for upd H and OH(ads) Formation on Platinum in Base - Y. Cai (Case Western Reserve University) and A. Anderson (Case Western Reserve Universoty)
08:201982 Theoretical Investigations of the Solid Oxide Fuel Cell Anode - A. Marquez, Y. De Abreu, and G. Botte (Oiho University)
08:401983 DFT Study of the Mechanism of Water Activation and CO Oxidation on Bimetallic Pt-M Nanoparticle Catalysts for Fuel Cell Applications - Y. Ishikawa, A. Perez, and M. Vilkas (University of Puerto Rico)
09:001984 Computational studies of the electronic and atomic structure of passivation layers on transition metals - J.W. Halley (University of Minnesota)
09:201985 CO Poisoning of the H/Pt(111) Reaction - L. Blum (University of Puerto Rico)
09:40 Twenty-Minute Intermission
10:001986 The mechanism of oxygen electroreduction on Pt(111) - P. Balbuena, Y. Wang, and S. Calvo (Texas A&M University)
10:201987 Computational studies of face-to-face porphyrin catalyzed reduction of dioxygen - R. Muller and D. Ingersoll (Sandia National Laboratories)
10:401988 Ab initio Electrochemistry of Water on (111) Electrodes - C. Taylor, S. Wasileski, M. Neurock, and R. Kelly (University of Virginia)
11:001989 Ab-initio Investigation of the Pathway and Energetics of Electrocatalytic Methanol Oxidation over Platinum(111) - S. Wasileski, M. Neurock (Department of Chemical Engineering, University of Virginia), D. Cao, and A. Wieckowski (Department of Chemistry, University of Illinois)
11:201990 Quantum Chemical Analysis on Cermet Anodes for Solid Oxide Fuel Cells - M. Koyama, H. Tsuboi, M. Kubo, and A. Miyamoto (Tohoku University)

Co-Chairs: J.M. Seminario and T. Osaka

14:001991 Kinetic Monte Carlo Study of the Effect of Lateral Diffusion on Adlayer Structure during Electrodeposition - P.A. Rikvold, S. Frank, and D.E. Roberts (Florida State University)
14:201992 Ab Initio Studies of the Photoinduced Electron Transfer from Molecular Donors to the TiO_2 Acceptor - O. Prezhdo (University of Washington)
14:401993 Theoretical analysis of molecules and clusters attached to bulk conducting, semiconducting and insulating materials - J. Seminario (Texas A&M University)
15:001994 Computational Study on Fullerenes as Proton Conducting Materials - K. Tasaki (MC Research & Innovation Center)
15:201995 Dynamic Protonation and Deprotonation Reactions in Glycine - S. Rempe and K. Leung (Sandia National Laboratories)
15:401996 Investigation of Lithium-corannulene Complex via Ab Initio Calculations as Molecular System for Hydrogen Storage - L. Scanlon (Air Force Research Laboratory) and G. Sandi (Argonne National Laboratory)
16:001997 Disorder and Dynamics in Bulk and Nanostructured Superionics - A. Gray-Weale, G. Tribello, and P. Madden (Physical & Theoretical Chemistry Lab, University of Oxford,)
16:201998 Quantum Chemical Studies of Li Ion Hopping Mechanisms in Polymer Electrolytes - P.C. Refern, T. Kupka, and L.A. Curtiss (Argonne National Labs)
16:401999 A Quantitative Structure-Activity Relationship (QSAR) study to describe Electronic Nose Sensor Response - A. Shevade, A. Ryan, M. Homer, A. Manfreda, H. Zhou, B. Lin, A. Kisor, and K. Manatt (Jet Propulsion Laboratory)
17:002000 Theoretical Investigation of the Electro-oxidation of Ammonia - A. Marquez, F. Vitse, and G. Botte (Ohio University)

Coral Lounge, Level 6, Mid Pacific Conference Center

Thursday Evening Poster Session

Co-Chairs: T. Osaka and P. Balbuena

o2001 Quantum Chemical Calculations of Cobalt@Phthalocyanines: Electrocatalysis for the O_2 Reduction - T. Imase, Z. Dun, M. El-Deab (Tokyo Institute of Technology), M. Hashimoto, T. Sotomura (Matsushita Electric Ind. Co. Ltd.), and T. Ohsaka (Tokyo Institute of Technology)
o2002 Energetics of Lithium Ion Diffusion in Defective Carbon Nanotube - K. Nishidate, M. Baba, S. Komaba, Y. Nihe, and M. Hasegawa (Faculty of Engineering, IWATE University)
o2003 Theoretical Studies of Optical Properties of Carbon-doped Titanium Oxides - H. Kamisaka, T. Adachi, and K. Yamashita (Department of Chemical System Engineering, School of Engineering, The University of Tokyo)
o2004 A transport-based one-dimensional mechanistic model of uniform CO2 corrosion of carbon steel - S. Nesic and K.-L.J. Lee (Institute for Corrosion and Multiphase Flow Technology, Ohio University)
o2005 Elucidation of CO Adsorption Sites on Pt-Ru Alloy Electrodes using in situ X-ray Absorption Spectroscopy - F. Scott, D. Ramaker (The George Washington University), V. Murthi, and S. Mukerjee (Northeastern University)
o2006 Simulation of Electrocodeposition - J. Lee and J. Talbot (University of California, San Diego)
o2007 Application of Electrochemical Impedance Spectroscopy to a study of CO2/H2S corrosion of mild steel - K.-L.J. Lee, S. Parakala, and S. Nesic (Institute for Corrosion and Multiphase Flow Technology, Ohio University)