120 Computational Catalysis I: DFT + Monte Carlo, Molecular Dynamics, Explicit and/or Implicit Solvation, and/or Empirical Modeling

Monday, November 17, 2014: 12:30 PM
307 (Hilton Atlanta)
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):
Computational Molecular Science and Engineering Forum (21), Low Pressure (01G)

Chair:
Rachel B. Getman
Email: rgetman@clemson.edu

Co-Chair:
Jean-Sabin McEwen
Email: js.mcewen@wsu.edu

- indicates paper has an Extended Abstract file available on CD.


12:30 PM
(120a) On the Nature of the Active Sites for Formic Acid Decomposition on Supported Au Catalysts
Sha Li, Suyash Singh, Ronald Carrasquillo-Flores, Ana C. Alba-Rubio, James A. Dumesic and Manos Mavrikakis
File available
12:50 PM
(120b) First-Principles Based Kinetic Monte Carlo Simulation of Catalytic Systems over Metal Particles
Eric Dybeck and Matthew Neurock

1:10 PM
(120c) Ab Initio Kinetic Monte Carlo Simulations of H2 Spillover Control on a Bimetallic Catalyst
Matthew Darby, Charles Sykes, Angelos Michaelides and Michail Stamatakis

1:30 PM
(120d) A Combined Density Functional Theory and Molecular Dynamics Approach for Quantifying Catalytic Energies in Water
Cameron Bodenschatz and Rachel B. Getman

1:50 PM
(120e) Ethylene Glycol Reforming over Pt (111): Modeling of C-C Versus C-O Bond Cleavage Selectivity in Vapor and Aqueous Environments
Muhammad Faheem and Andreas Heyden

2:10 PM
(120f) Semi-Empirical Thermochemical Property Estimation for Biomass Derivatives on Transition Metal Surfaces
Vassili Vorotnikov and Dionisios G. Vlachos

2:30 PM
(120g) CO Oxidation on O-Rich Pd(111): How Does Adlayer Structure Affect Reactivity?
Simone Piccinin and Michail Stamatakis
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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