116 Computational Catalysis II

Description:
Please DO NOT submit abstracts to this session directly. All abstracts should be submitted to the main session "Computational Catalysis I".

Sponsor:
Catalysis and Reaction Engineering Division
Co-Sponsor(s):
Low Pressure (01G)

Chair:
N. a. Deskins
Email: nadeskins@wpi.edu

Co-Chair:
Lars C. Grabow
Email: grabow@uh.edu


Papers:

12:30 PM
(116a) Propane Ammoxidation Pathway Over Mo-V-Te-Nb-O M1 Catalyst Investigated By Density Functional Theory
Junjun Yu, Vadim V Guliants and Ye Xu

12:50 PM
(116b) Simulation of Au Nanoparticles Deposited On Metal Oxide Support
Juan Garcia and N. a. Deskins

1:10 PM
(116c) First Principle Studies of Cu and Au Growth Morphology On the Non-Polar ZnO(101 ̅0) Surface
Xiaowa Nie and Aravind Asthagiri

1:30 PM
(116d) Modeling Pt/Sn/SnO2 Catalysts
N. a. Deskins and Xiaowei Teng

1:50 PM
(116e) Theoretical Studies of Propene Oligomerization in Ni-Na-X
Joseph S. Gomes, Martin Head-Gordon and Alexis T. Bell

2:10 PM
(583ag) Theoretical Insights Into the Surface Reactivity of Au/Co3O4 Catalysts in the Oxidative Dehydrogenation of Cyclohexane
Qiang Qian and Matthew Neurock

2:30 PM
(116g) Calculations of Catalytic Activity of Metal Nanoclusters
Anna L. Garden, Andreas Pedersen, Egill Skúlason and Hannes Jónsson
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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