P-W-B-219 Alloys of Noble Metals with Reactive Metals: Structure and Reactivity

Wednesday, June 17, 2015
Ballroom B (Lawrence Convention Center)
Matthew M. Montemore and Efthimios Kaxiras, Harvard University, USA.
Alloys of noble metals with more reactive metals are effective catalysts for many reactions. Here, we perform DFT calculations to study their structure and determine the active site. We also study their reactivity, and determine which systems allow reactants to spill over from the reactive metal onto the noble metal.

Extended Abstracts: