Computational Theory for Energy Issues (I)

Tuesday, June 7, 2011: 9:40 AM-12:00 PM
Ambassador Ballroom 3 (Detroit Marriott Hotel at the Renaissance Center )
Galen B. Fisher and Johannes W. Schwank
Bruce C. Gates and Suljo Linic
9:40 AM
Connecting molecular processes to macro-kinetic observables of surface catalytic reactions using first-principles simulations
Chao Wu, University of Notre Dame; David J. Schmidt, University of Notre Dame; Christopher M. Wolverton, Northwestern University; William F. Schneider, University of Notre Dame
10:00 AM
Effects of Heat and Mass Transfer on the CO Oxidation Kinetics over the RuO2(110) Catalyst
Donghai Mei, Pacific Northwest National Laboratory; Guang Lin, Pacific Northwest National Laboratory
10:20 AM
Low Temperature CO Oxidation over Supported Ultrathin MgO Films
Henrik Grönbeck, Chalmers University of Technology; Anders Hellman Sr., Chalmers University of Technology; Simon Klacar, Chalmers University of Technology
10:40 AM
Active Sites for Methane Activation in MgO and Li doped MgO
Karolina Kwapien, Humboldt-Universität zu Berlin; Joachim Sauer, Humboldt-Universität zu Berlin
11:00 AM
Linear scaling relations; concepts, applications, and consequences
Frank Abild-Pedersen, SLAC National Accelerator Laboratory; Thomas Bligaard, Technical University of Denmark; Felix Studt, SLAC National Accelerator Laboratory; Jens K. Norskov, Stanford University; Aleksandra Vojvodic, SLAC National Accelerator Laboratory
11:40 AM
Semi-empirical Rate Constants for Complex Chemical Kinetics: First-Principles Assessment and Rational Refinement
Matteo Maestri, Politecnico di Milano; Karsten Reuter, Technische Universität München