Role of hydroxyl groups on the stability and catalytic activity of Au clusters on a rutile surface

Research output: Contribution to journalArticlepeer-review

36 Scopus citations

Abstract

Hydroxyls are present as surface terminations of transition metal oxides under ambient conditions and may modify the properties of supported catalysts. We perform first-principles density functional theory calculations to investigate the role of hydroxyls on the catalytic activity of supported gold clusters on TiO2 (rutile). We find that they have a long-range effect increasing the adhesion of gold clusters on rutile. While hydroxyls make one gold atom more electronegative, a more complex charge-transfer scenario is observed on larger clusters which are important for catalytic applications. This enhances the molecular adsorption and coadsorption energies of CO and O 2, thereby increasing the catalytic activity of gold clusters for CO oxidation, consistent with reported experiments. Hydroxyls at the interface between gold and rutile surface are most important to this process, even when not directly bound to gold. As such, accurate models of catalytic processes on gold and other catalysts should include the effect of surface hydroxyls.

Original languageEnglish
Pages (from-to)2918-2924
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume2
Issue number22
DOIs
StatePublished - Nov 17 2011

Fingerprint

Dive into the research topics of 'Role of hydroxyl groups on the stability and catalytic activity of Au clusters on a rutile surface'. Together they form a unique fingerprint.

Cite this