2007 Annual Meeting

Session: Computational Catalysis I

Chair

Suljo Linic, University of Michigan-Ann Arbor

Co-Chair

John Kitchin, Carnegie Mellon University

Presentations

08:30 AM

(19a) A First Principles Study of the Effects of Sulfur Adsorption on the Activity of Pt, Ni and Pt3Ni
Devina Pillay, Michelle D. Johannes

08:50 AM

(19b) Adsorbate-Adsorbate Interactions On Surfaces: First Principles Studies Of Alkali Promotion In Chemical Reaction On Metal Surfaces
Suljo Linic, Joydeep Mukherjee

09:10 AM

(19c) Ab-Initio All Electron Relativistic Calculations for Co-Pt3Sn(111) System for Preferential Oxidation of Co
Aslihan Sümer

09:30 AM

(19d) A Comparative Theoretical Study Of Methanol Oxidation On Isolated Vanadate Species Supported On Silica And Titania
Anthony Goodrow, Alexis T. Bell

09:50 AM

(19e) Accelerated Molecular Dynamics Simulation Of Temperature Programmed Desorption
Kelly E. Becker

10:10 AM

(19f) Mechanistic Insights On Fischer-Tropsch Synthesis
Rahul P. Nabar, Anand U. Nilekar, Manos Mavrikakis, Enrique Iglesia, Manuel Ojeda, Akio Ishikawa

10:30 AM

(19g) Unique Hydrogen Configuration On TiO2(110) Upon Carboxylic Acid Dissociation
N. Aaron Deskins, Marjorie Langell, Igor Lyubinetsky, Yingge Du, Mike A. Henderson, Michel Dupuis