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

Chair(s):
Getman, R. B., Clemson University
Co-chair(s):
McEwen, J. S., Washington State University

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.

Papers:
12:30 PM
(120a) On the Nature of the Active Sites for Formic Acid Decomposition on Supported Au Catalysts
12:50 PM
(120b) First-Principles Based Kinetic Monte Carlo Simulation of Catalytic Systems over Metal Particles
1:10 PM
(120c) Ab Initio Kinetic Monte Carlo Simulations of H2 Spillover Control on a Bimetallic Catalyst
1:30 PM
(120d) A Combined Density Functional Theory and Molecular Dynamics Approach for Quantifying Catalytic Energies in Water
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
2:10 PM
(120f) Semi-Empirical Thermochemical Property Estimation for Biomass Derivatives on Transition Metal Surfaces
2:30 PM
(120g) CO Oxidation on O-Rich Pd(111): How Does Adlayer Structure Affect Reactivity?
Topics: 
Catalysis

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Individuals

AIChE Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
Non-Members $225.00