Advances in Computational Catalysis I

Monday, June 3, 2013: 9:40 AM-12:00 PM
Segell (Galt House Hotel)
Ye Xu, Oak Ridge National Laboratory, USA and Aravind Asthagiri, The Ohio State University, USA.
9:40 AM
Toward the Rational Design of Molecular Electrocatalysts for Production of H2 and Oxidation of H2
Simone Raugei, Ming-Hsun Ho, Shentan Chen, Roger Rousseau, Michel Dupuis, Daniel L. DuBois and Morris Bullock, Pacific Northwest National Laboratory, USA.
10:00 AM
Analysis of the Effect of Adsorbate-Adsorbate Interactions for CO Methanation on Transition Metal Surfaces
Adam C. Lausche1,2, Andrew J. Medford1, Frank Abild-Pedersen2, Jens K. NÝrskov1,2 and Felix Studt2, (1)Stanford University, USA, (2)SLAC National Accelerator Laboratory, USA.
10:20 AM
Error Analysis in Semi-Empirical Methods for Microkinetic Modeling
Jonathan E. Sutton and Dionisios G. Vlachos, University of Delaware, USA.
10:40 AM
Density Functional Theory Computation of Electrocatalytic Activation Barriers
Michael Janik, Gholamreza Rostamikia, Kuan-Yu Yeh and Sneha Akhade, Pennsylvania State University, USA.
11:00 AM
DFT-based Microkinetic Modeling of Ethanol Dehydration on γ-Al2O3
Matthew A. Christiansen1, Giannis Mpourmpakis1,2 and Dionisios G. Vlachos1,2, (1)University of Delaware, USA, (2)Catalysis Center for Energy Innovation, USA.
11:40 AM
Effect of Pre-adsorbed CO on the Adsorption and Dissociation of H2 on PdAg Alloy Surfaces
Ingeborg-Helene Svenum1, Jeffrey A. Herron2, Manos Mavrikakis2 and Hilde J. Venvik1, (1)Norwegian University of Science and Technology, Norway, (2)University of Wisconsin Madison, USA.