2013 AIChE Annual Meeting

Session: Computational Catalysis II

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

Chair

N. a. Deskins, Worcester Polytechnic Institute

Co-Chair

Lars C. Grabow, University of Houston

Presentations

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, Ye Xu

12:50 PM

(116b) Simulation of Au Nanoparticles Deposited On Metal Oxide Support
Juan Garcia, N. a. Deskins

01:10 PM

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

01:30 PM

(116d) Modeling Pt/Sn/SnO2 Catalysts
N. a. Deskins, Xiaowei Teng

01:50 PM

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

02:10 PM

(583ag) Theoretical Insights Into the Surface Reactivity of Au/Co3O4 Catalysts in the Oxidative Dehydrogenation of Cyclohexane
Qiang Qian, Matthew Neurock

02:30 PM

(116g) Calculations of Catalytic Activity of Metal Nanoclusters
Anna L. Garden, Egill Skúlason, Hannes Jónsson, Andreas Pedersen