2008 Annual Meeting

Session: Computational Catalysis II

TBA

Chair

Thomson, K. T., Purdue University

Co-Chair

Santiso, E., Massachusetts Institute of Technology

Presentations

12:30 PM

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

12:55 PM

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

01:20 PM

(469c) Electrochemical Stability and Surface Segregation Tendencies of Core-Shell Structures. A Density Functional Theory Study
Ramirez-Caballero, G. E., Ma, Y., Callejas-Tovar, R., Balbuena, P.

01:45 PM

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

02:10 PM

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

02:35 PM

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