P-W-BRC-50 New Multi-Scale Methods for Realistic Modeling of Catalytic Interfaces Based on Sub-nano Surface-deposited Clusters

Wednesday, June 5, 2013
Ballroom C (Galt House Hotel)
Anastassia Alexandrova and Jin Zhang, University of California Los Angeles, USA.
We present two new computational methods for modeling catalytic surface-deposited clusters in realistic conditions, addressing the process of cluster sintering at finite temperatures, and the effect of the hot and pressurized solvent/gas present at the interface. The studied systems are Pd clusters deposited on titania as catalysts of CO oxidation.

Extended Abstracts: