168 Computational Catalysis III

Description:
This session focuses on the use of computational methods such as quantum chemistry, Monte Carlo methods, molecular dynamics and microkinetic modeling in catalysis applications for the production of energy, including the chemical, electrochemical, and photochemical conversion of different feedstocks into fuels, and fuel cell catalysis.

Sponsor:
Catalysis and Reaction Engineering Division
Co-Sponsor(s):
Low Pressure (01G), Computational Molecular Science and Engineering Forum (21)

Chair:
Andrew A. Peterson
Email: Andrew_Peterson@brown.edu

Co-Chair:
Phillip Christopher
Email: christopher@engr.ucr.edu


Papers:

3:15 PM
(168a) Free-Energy Perturbation: Application to Chemical Reactions At Metal/Water Interfaces
Muhammad Faheem and Andreas Heyden

3:35 PM
(168b) A Combined Density Functional Theory and Monte Carlo Approach for Quantifying Catalytic Energies in a Water Environment
Lizzie Bollmann and Rachel B. Getman

3:55 PM
(168c) Electric Field-Induced Reactions in Fuel Cells From First Principles
Fanglin Che and Jean-Sabin McEwen
File available
4:15 PM
(168d) Parameterization of An Adsorbate-Adsorbate Interaction Model for Catalytic Trend Studies
Tuhin Khan, Hanne Falsig, Wei Guo, Shengguang Wang, Søren Dahl and Thomas Bligaard

4:35 PM
(168e) Impact of Adsorbates On the Photochemistry of Metal Nanoclusters
Talin Avanesian, Matthew Kale and Phillip Christopher

4:55 PM
(168f) First-Principles Modeling of Hot Electron Assisted Chemical Bond Activation On Metal Surfaces
Hongliang Xin and Suljo Linic

5:15 PM
(168g) Ab Initio Modeling of Direct Interaction of Surface Plasmons With Adsorbates On Metal Nanostructures
Matthew Morabito, Hongliang Xin and Suljo Linic
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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