281 Computational Catalysis I

Tuesday, November 10, 2015: 8:30 AM - 11:00 AM
355B (Salt Palace Convention Center)

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
Chair:
Jean-Sabin McEwen Email: js.mcewen@wsu.edu
Co-chairs:
Joseph S. Gomes Email: jgomes@berkeley.edu
Michail Stamatakis Email: m.stamatakis@ucl.ac.uk
Hongliang Xin Email: hxin@stanford.edu
Andreas Heyden Email: heyden@engr.sc.edu
Fuat E. Celik Email: fuat.celik@rutgers.edu


8:30 AM
(281a) Ideas Old and New Applied to Non-Ideal Surface Adsorption and Reaction
William F. Schneider and Kurt Frey


9:10 AM
(281b) A Descriptor-Based Approach to Bifunctional Catalysis
Hieu A. Doan, Yuying Song and Lars C. Grabow


9:30 AM
(281c) Fast Estimation Methods of Catalytic Cycles of Lignin Molecules on Pt(111)
Geun Ho Gu and Dionisios G. Vlachos


9:50 AM
(281d) Comparison of Solvation Models for Metal Catalysis
N. Aaron Deskins and Satish Iyemperumal


10:10 AM
(281e) Molecular-Level Details about Liquid H2o Interactions with CO and Sugar Alcohol Adsorbates on Pt(111) Calculated Using Density Functional Theory and Molecular Dynamics
Cameron Bodenschatz, Tianjun Xie and Rachel Getman


10:30 AM
(281f) First Principles Modeling of Plasmon-Mediated Charge Transfer Mechanisms for Photo-Catalytic Rate Enhancement
Matthew Morabito and Suljo Linic
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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