AVS 64th International Symposium & Exhibition
    Fundamental Discoveries in Heterogeneous Catalysis Focus Topic Tuesday Sessions

Session HC+SS-TuA
Advances in Theoretical Models and Simulations of Heterogeneously Catalyzed Reactions

Tuesday, October 31, 2017, 2:20 pm, Room 25
Moderator: Xiaofeng Feng, University of Central Florida

  Click here to Download program book for this session  
  in Adobe Acrobat format  

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

2:20pm HC+SS-TuA1 Invited Paper
Hindered Translator/Rotor Models for Calculating the Entropy of Adsorbed Species for Improved Micro Kinetic Models Based on Density Functional Theory Calculations
Liney Arnadottir, L.H. Sprowl, Oregon State University, C. Campbell, University of Washington
3:00pm HC+SS-TuA3
CO2 Dynamics as a Product of Formate Decomposition on Cu(111)
Fahdzi Muttaqien, H. Oshima, Y. Hamamoto, K. Inagaki, I. Hamada, Y. Morikawa, Osaka University, Japan
4:20pm HC+SS-TuA7 Invited Paper
Reaction Mechanisms and Nature of Active Sites on Alloy Catalysts: Combining First-principles, Microkinetic Modeling, and Reaction Kinetics Experiments
Manos Mavrikakis, University of Wisconsin - Madison
5:00pm HC+SS-TuA9
CO2 Hydrogenation on Defect-Laden Hexagonal Boron Nitride
Tao Jiang, T.B. Rawal, D. Le, R. Blair, T.S. Rahman, University of Central Florida
5:20pm HC+SS-TuA10
Interaction of Atomic Oxygen with Ag(111) and Ag(110) Surfaces: Oxygen Adsorption and Kinetics at Surface versus Subsurface
Sara Isbill, S. Roy, University of Tennessee
5:40pm HC+SS-TuA11
Electronic Structure and Catalytic Properties of Au/h-BN Composite System
Takat Rawal, T. Jiang, D. Le, University of Central Florida, P.A. Dowben, University of Nebraska - Lincoln, T.S. Rahman, University of Central Florida