Computational Catalysis III | AIChE

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Computational Catalysis III

Chair(s)

Lo, C. S., Washington University in St. Louis

Co-chair(s)

Xu, Y., Oak Ridge National Laboratory

This session focuses on the use of computational methods in catalysis. The session is currently focused on the use of quantum mechanical and multi-scale methods in the investigations of structure-property relationships, mechanism determination and other similar topics in homogeneous and heterogeneous catalysis. Contributions on algorithms related to these efforts or that combine computational and experimental methods are welcome. Other relevant contributions will also be considered.

Presentations

3:15 PM
(324a) DFT and Parameterized-Model Studies On the Reactivity of Heterogeneous Catalyst Surfaces: Alloying and Coverage Effects
3:36 PM
(324b) Support Effects On the Catalytic Properties of Pt-Au Bimetallic Nanoparticles: A Multi-Scale Simulation Study
3:57 PM
(324c) Nucleation and Growth of Pd-Ag Bimetallic Catalyst On Anatase TiO2(101) Surface: A First-Principles DFT Study
4:18 PM
(324d) Investigating the Dissolution of Platinum-Based Alloy Catalysts for Fuel Cells Using Kinetic Monte Carlo and Density Functional Theory Simulations
4:39 PM
(324e) A Density Functional Theory Study of Hydride Transfer Over Zeolites Utilizing a Periodic Modeling Approach
5:00 PM
(324f) Theoretical Studies of Alkene Isomerization and Dimerization in Zeolites
5:21 PM
(324g) A DFT Study of the Mechanism of Zeolite-Catalyzed Carbonylation of Dimethoxymethane – a Critical Step along the Path From Synthesis Gas to Mono-Ethylene Glycol

Topics 

Catalysis
Materials
Nanotechnology

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Individuals

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

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