2008 Annual Meeting

Session: Computational Catalysis II

TBA

Chair

Kendall T. Thomson, Purdue University

Co-Chair

Erik Santiso, Massachusetts Institute of Technology

Presentations

12:30 PM

(469a) First Principles Investigation of Water Dissociation on Cu, Au, and Pt-Group Metals
Abhijit A. Phatak, Kendall T. Thomson, W. Nicholas Delgass, Fabio H. Ribeiro, William F. Schneider

12:55 PM

(469b) Evaluating Uncertainty In Ab Initio Phase Diagrams of Oxygen on Pt and Au(111)
Spencer D. Miller, John Kitchin

01:20 PM

(469c) Electrochemical Stability and Surface Segregation Tendencies of Core-Shell Structures. A Density Functional Theory Study
Gustavo E. Ramirez-Caballero, Yuguang Ma, Rafael Callejas-Tovar, Perla Balbuena

01:45 PM

(469d) A First Principles Study of the Poisoning Effects of Sulfur on Pt3Co(111)
Devina Pillay, Michelle D. Johannes

02:10 PM

(469e) First Principles, Atomistic Thermodynamics for Sulfur Poisoning of Cu Water Gas Shift Catalysts
Nilay Inoglu, John Kitchin

02:35 PM

(469f) DFT Estimation of the Adsorption Energy of CO on Ni, Ru and Rh Surfaces with Different Morphologies
Rajib Mukherjee, Francisco R. Hung, James J. Spivey, Jose A. Romagnoli