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

Deskins, N. A., Worcester Polytechnic Institute

Co-Chair

Grabow, L. C., University of Houston

Presentations

12:30 PM

(116a) Propane Ammoxidation Pathway Over Mo-V-Te-Nb-O M1 Catalyst Investigated By Density Functional Theory
Yu, J., Guliants, V. V., Xu, Y.

12:50 PM

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

01:10 PM

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

01:30 PM

(116d) Modeling Pt/Sn/SnO2 Catalysts
Deskins, N. A., Teng, X.

01:50 PM

(116e) Theoretical Studies of Propene Oligomerization in Ni-Na-X
Gomes, J. S., Head-Gordon, M., Bell, A. T.

02:10 PM

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

02:30 PM

(116g) Calculations of Catalytic Activity of Metal Nanoclusters
Garden, A. L., Skúlason, E., Jónsson, H., Pedersen, A.