AVS 63rd International Symposium & Exhibition
    Fundamental Discoveries in Heterogeneous Catalysis Focus Topic Thursday Sessions

Session HC+SS-ThA
Advances in Theoretical Models and Simulations of Heterogeneously-catalyzed Reactions

Thursday, November 10, 2016, 2:20 pm, Room 103A
Moderator: Donna Chen, University of South Carolina


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Click a paper to see the details. Presenters are shown in bold type.

2:20pm HC+SS-ThA1
Theoretical Pathways to Predict (meta-)stability of Gas Phase Metal Oxide Clusters: Beyond the Static Mono-Structure Description
Saswata Bhattacharya, Indian Institute of Technology Delhi, India, L.M. Ghiringhelli, Fritz-Haber-Institut der Max-Planck-Gesellschaft, N. Marom, Tulane University
2:40pm HC+SS-ThA2
Role of Oxygen at the Surface and Subsurface during Catalytic Oxidation by Silver
Sharani Roy, University of Tennessee
3:00pm HC+SS-ThA3 Invited Paper
Using Theory and Computation to Understand Plasma Enhanced Dry Reforming on Nickel Catalysts
George Schatz, Northwestern University
4:00pm HC+SS-ThA6
The Impact of Structure on the Catalytic Behavior of Cu2O Supported Pt Atoms
Andrew Therrien, Tufts University Department of Chemistry, E.C.H. Sykes, Tufts University
4:20pm HC+SS-ThA7
Energetics of Water Dissociative Adsorption on NiO(111)-2x2
Wei Zhao, University of Washington, M. Bajdich, Stanford University, S. Carey, University of Washington, M. Hoffmann, A. Vojvodic, J. Nørskov, Stanford University, C.T. Campbell, University of Washington
4:40pm HC+SS-ThA8 Invited Paper
Challenges in the First-Principles Description of Reactions in Electrocatalysis
Axel Groß, Ulm University, Germany
5:20pm HC+SS-ThA10
Beyond the 2D Lattice Gas and 2D Ideal Gas Models for Adsorbates: The Hindered Translator / Hindered Rotor Model
Liney Arnadottir, L.H. Sprowl, Oregon State University, C.T. Campbell, University of Washington
5:40pm HC+SS-ThA11
Methanol Partial Oxidation Catalyzed by Singly-dispersed Pd on ZnO(101¯0)
Takat B. Rawal, S.R. Acharya, S. Hong, T.S. Rahman, University of Central Florida
6:00pm HC+SS-ThA12
Simulations of Surface Induced Dissociation, Soft Landing, and Reactive Landing in Collisions of Protonated Peptide Ions with Organic Surfaces
William Hase, S. Pratihar, Texas Tech University