Role of the nanoscale in catalytic CO oxidation by supported Au and Pt nanostructures

Sergey N. Rashkeev, Andrew R. Lupini, Steven H. Overbury, Stephen J. Pennycook, Sokrates T. Pantelides

Research output: Contribution to journalArticlepeer-review

124 Scopus citations

Abstract

Experiments have found that the catalytic activity of Au increases sharply for supported nanoparticles smaller than 5 nm, while Pt exhibits the opposite behavior. Several authors, seeking to explain the nanoscale Au activity, reached conflicting conclusions, attributing it to different nanoscale features or to a particular bilayer structure that is independent of size. Here, we report an extensive theoretical study of a large ensemble of Ti O2 -supported Au and Pt nanoparticles and show that several nanoscale features collectively result in the observed contrasting behavior. Low coordination is accompanied by bond weakening in Au and strengthening in Pt, while perimeter sites are active only for Au. Though there are orbital-occupancy differences for catalytically active and inactive configurations, there is insignificant variation in physical-charge transfer. Finally, we report atomically resolved Z -contrast images that confirm bond weakening in catalytically active Ti O2 -supported Au nanoparticles.

Original languageEnglish
Article number035438
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume76
Issue number3
DOIs
StatePublished - Jul 30 2007

Fingerprint

Dive into the research topics of 'Role of the nanoscale in catalytic CO oxidation by supported Au and Pt nanostructures'. Together they form a unique fingerprint.

Cite this