Session: Electronic Structure Modeling of Heterogeneous Catalysis


COLL		Monday, August 20, 2007

2:00 PM-5:20 PM BCEC -- 152, Oral
Electronic Structure Modeling of Heterogeneous Catalysis
Industrial Applications
Organizers:	Nicola Marzari Andrzej Wieckowski
2:00 PM	122	Using DFT to explore catalysts consisting of an atomic active center Steeve Chrétien, Raj Pala, Vladimir Shapovalov, Horia Metiu
2:40 PM	123	Oxygen buffering at reducible oxide surfaces: Interplay between vacancies, electron localization, and adsorbate mobility on ceria Stefano Fabris
3:20 PM	124	Theoretical study of selectivity in olefins partial oxidation Daniel Torres, Francesc Illas, Nuria Lopez, R. M. Lambert
4:00 PM	125	Acrolein hydrogenation on silver catalysts: A density functional study of mechanism Notker Roesch, Amjad B. Mohammad, Kok Hwa Lim, Ilya V. Yudanov, Konstantin M. Neyman
4:40 PM	126	Release of gold atoms from Au(111) upon the adsorption of electronegative atoms: A density functional theory study Thomas A. Baker, C. M. Friend, Efthimios Kaxiras
5:00 PM	127	Computational studies of mercury adsorption on metal surfaces Janice A. Steckel

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