2012 AIChE Annual Meeting

Session: Computational Catalysis V

Co-Chair

Andreas Heyden, University of South Carolina

Presentations

12:30 PM

(478a) First Principles Investigation of Ceria Surface Phase Diagram in Oxygen-Rich and Lean Environments
Ramamurthy Ramprasad, Ashish B. Mhadeshwar

12:48 PM

(478b) Assessing the Ability of Using First Principles to Predict Fe-Ni-O Bulk Phase Stability

01:06 PM

(478c) Analysis of Errors in Semi-Empirical Techniques for the Estimation of Microkinetic Model Parameters

01:24 PM

(478d) Density Functional Theory Evaluation of M-Doped Ceria for Desulfurization and Hydrocarbon Conversion
Matthew D. Krcha, Michael J. Janik, Kerry.M. Dooley

02:00 PM

(478f) DFT+U(R) for Better Ab Initio Surface Catalysis: The Cases of Ceria, Platinum, and Titania

02:18 PM

(478g) Structure Sensitivity of Catalytic NO Oxidation: A First-Principles Study of Kinetic Properties At Two Pt Surfaces
Jason M. Bray, David J. Schmidt

02:36 PM

(478h) A Quantum Chemical and Molecular Dynamic Study On Cyclohexanone Ammoximation Over TS-1
Yanying QI, Xue Jiang, Wei Yan