Computational Catalysis II | AIChE

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Computational Catalysis II

Chair(s)

Heyden, A., University of South Carolina

Co-chair(s)

Janik, M., The Pennsylvania State University

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

12:30 PM
(268a) NO Reduction by H2 On Platinum Catalysts
12:51 PM
(268b) First Principles Simulation of Intermediate Steps in Nitrate Reduction On Metal Catalysts
1:12 PM
(268c) On the Reaction Mechanism of Methanol Synthesis and the Water Gas Shift Reaction On Cu
1:33 PM
(268d) Exceptions to the d-Band Model of Chemisorption On Metal Surfaces: The Dominant Role of Repulsion Between Adsorbate States and Metal d-States
1:54 PM
(268e) Simple Adsorbate Diffusion Barriers On Transition-Metal Stepped Surfaces and Nanoparticles
2:15 PM
(268f) The Influence of the Metal and Coadsorbates On the Activation of C-H and O-H Bonds Over Transition Metal Surfaces
2:36 PM
(268g) Energetics and Statistics of O2 Dissociation Over Pt(111) Surface at Finite Coverages

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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