Computational Catalysis V | AIChE

Other Sites & Tools

Technical Groups

Computational Catalysis V

Co-chair(s)

Heyden, A., University of South Carolina

This session focuses on the use of computational methods such as quantum chemistry, monte carlo methods, molecular dynamics and microkinetic modeling in catalysis applications.

Presentations

12:30 PM
(478a) First Principles Investigation of Ceria Surface Phase Diagram in Oxygen-Rich and Lean Environments
12:48 PM
(478b) Assessing the Ability of Using First Principles to Predict Fe-Ni-O Bulk Phase Stability
1:06 PM
(478c) Analysis of Errors in Semi-Empirical Techniques for the Estimation of Microkinetic Model Parameters
1:24 PM
(478d) Density Functional Theory Evaluation of M-Doped Ceria for Desulfurization and Hydrocarbon Conversion
2:00 PM
(478f) DFT+U(R) for Better Ab Initio Surface Catalysis: The Cases of Ceria, Platinum, and Titania
2:18 PM
(478g) Structure Sensitivity of Catalytic NO Oxidation: A First-Principles Study of Kinetic Properties At Two Pt Surfaces
2:36 PM
(478h) A Quantum Chemical and Molecular Dynamic Study On Cyclohexanone Ammoximation Over TS-1

Topics 

Catalysis

Checkout

Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.

Checkout

Do you already own this?

Pricing

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

More Conference Links