Session: Electronic Structure Modeling of Heterogeneous Catalysis


COLL		Sunday, August 19, 2007

2:00 PM-4:40 PM BCEC -- 152, Oral
Electronic Structure Modeling of Heterogeneous Catalysis
Modeling Reactivity
Organizers:	Nicola Marzari Andrzej Wieckowski
2:00 PM	40	Transition states of NH, CH and OH bond activation Rutger A. van Santen
2:40 PM	41	Modeling reactivity of metal catalysts Stefano de Gironcoli
3:20 PM	42	Trends in configurational dependent adsorption energies on noble metals John R Kitchin
4:00 PM	43	Controlling carbon chemistry on Ni surfaces by the surface alloying: An ab initio approach toward carbon-tolerant alloy catalysts for chemical energy conversion Suljo Linic, Eranda Nikolla

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