Computational Catalysis I: Methodology | AIChE

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Computational Catalysis I: Methodology

Chair(s)

Kitchin, J. R., Carnegie Mellon 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

8:30 AM
(18a) A First-Principles Approach for Predicting the Rate Coefficient for n-Alkane Cracking in Zeolites
8:50 AM
(18b) Intrinsic and Apparent Kinetics for the Alkylation of Benzene Over H-ZSM-5 – A Multiscale Investigation From the Molecular Level to the Reactor
9:10 AM
(18c) A New Solid State Table for Predicting Coverage Dependent Adsorption Energies On Transition Metal Surfaces
9:30 AM
(18d) First-Principles Investigation of Alkali Promotion Mechanism in Oxidation Reactions Over Ag(111) Surfaces
9:50 AM
(18e) Kinetic Monte Carlo Simulation of Surface Segregation in Platinum-Based Alloys Under O2 Adsorption and Reaction
10:10 AM
(18f) Periodic DFT Study of the Effect of Uniform Electric Field On Chemisorption of Molecules On Pt(111) Surface
10:30 AM
(18g) Statistics of Adsorption Sites During Oxygen Adsorption On Pt(111)

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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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