Computational Catalysis I

Chair(s):
Meyer, R. J., University of Illinois - Chicago
Co-chair(s):
Mavrikakis, M., University of Wisconsin - Madison

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.

Papers:
8:30 AM
(214a) First-Principles Investigation of the Environment-Dependent Mechanisms of Alkali Promotion in Heterogeneous Catalysis
8:51 AM
(214b) DFT Studies of Coverage Dependent Dipole-Dipole Interactions and Effect of Uniform Electric Field On Chemisorption of CO and NO On Pt(111)
9:12 AM
(214c) Selective Activation of Methyl Acetate On Pd Surfaces
9:33 AM
(214d) Methane Dehydrogenation On Platinum-Based Nanocluster Catalysts
9:54 AM
(214e) Theoretical Investigation of Reaction Pathways of the Deoxygenation of Propanoic Acid to Propane Over Pd(111) Model Surfaces
10:15 AM
(214f) Density Functional Theory Studies of Hybrid Production of Biorenewable Aromatic Feedstocks
10:36 AM
(214g) Structural Sensitivity of the Water Gas Shift Reaction in Platinum Surfaces
Topics: 
Adsorption
Catalysis
Materials

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Individuals

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