Session: Computational Catalysis V (2012 Annual Meeting)

Description:

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

Sponsor:

Catalysis and Reaction Engineering Division

Chair:

N. A. Deskins
Assistant Professor
Worcester Polytechnic Institute
Department of Chemical Engineering
100 Institute Road
Worcester, MA 01609
Phone Number: 508-831-5445
Email: nadeskins@wpi.edu

Co-Chair:

Andreas Heyden
University of South Carolina
Department of Chemical Engineering
301 S. Main Street
Columbia, SC 29208
Phone Number: 803-777-5025
Fax Number: 803-777-8265
Email: heyden@engr.sc.edu

Papers:

478a

First Principles Investigation of Ceria Surface Phase Diagram in Oxygen-Rich and Lean Environments
Venkatesh Botu, University of Connecticut; Ashish B. Mhadeshwar, University of Connecticut; Ramamurthy Ramprasad, University of Connecticut

478b

Assessing the Ability of Using First Principles to Predict Fe-Ni-O Bulk Phase Stability
Zhongnan Xu, Carnegie Mellon University; John R. Kitchin, Carnegie Mellon University

478c

Analysis of Errors in Semi-Empirical Techniques for the Estimation of Microkinetic Model Parameters
Jonathan E. Sutton, University of Delaware; Dionisios G. Vlachos, University of Delaware

478d

Density Functional Theory Evaluation of M-Doped Ceria for Desulfurization and Hydrocarbon Conversion
Matthew D. Krcha, Pennsylvania State University; Rui Li, Louisiana State University; Michael J. Janik, Pennsylvania State University; Kerry.M. Dooley, Louisiana State University

478e

Break

478f

DFT+U(R) for Better Ab Initio Surface Catalysis: The Cases of Ceria, Platinum, and Titania
Heather J. Kulik, Stanford University

478g

Structure Sensitivity of Catalytic NO Oxidation: A First-Principles Study of Kinetic Properties At Two Pt Surfaces
Jason M. Bray, University of Notre Dame; David J. Schmidt, University of Notre Dame; William F. Schneider, University of Notre Dame

478h

A Quantum Chemical and Molecular Dynamic Study On Cyclohexanone Ammoximation Over TS-1
Xue Jiang, Tianjin University; Feng Xin, Tianjin University; Yanying QI, Tianjin University; Wei Yan, PSE Group,SoE,Cranfield University

See more of this Group/Topical: Catalysis and Reaction Engineering Division

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