Nucleation and growth of 1B metal clusters on rutile TiO2(1 1 0): Atomic level understanding from first principles studies

Devina Pillay, Yun Wang, Gyeong S. Hwang

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21 Scopus citations


Nanometer sized metal clusters dispersed on oxide supports often exhibit much higher activity than single-component metal catalysts. Their catalytic performance markedly depends on cluster size, shape and size distributions, along with support materials and support preparation methods. Supported metal nanoclusters can also easily rearrange and sinter during the course of thermally activated catalytic reactions even at moderate temperatures. An accurate assessment of the effects of cluster-support interactions on the growth, structure and reactivity of supported metal clusters, as well as the adsorbate-induced structural changes is therefore necessary to understand their catalytic performance under realistic operating conditions. The detailed understanding will also contribute to development of a new and reliable way to control their structural catalytic properties on the atomic scale. As a part of the effort to gain this atomic level understanding, we present our recent findings from density functional theory calculations, including: electronic structure of a reduced TiO2(1 1 0) surface and interactions between oxygen vacancies, with a brief introduction to the dynamics of oxygen molecules on the reduced surface, role of oxygen vacancies and oxygen adspecies in the nucleation of Au, Ag and Cu clusters.

Original languageEnglish
Pages (from-to)78-84
Number of pages7
JournalCatalysis Today
Issue number1 SPEC. ISS.
StatePublished - 15 Jul 2005

Bibliographical note

Funding Information:
The authors acknowledge the Welch Foundation (Grant No. F-1535) for their financial support of this work. All our calculations were performed using Cray-Dell Linux cluster and IBM Power4 system in Texas Advanced Computing Center (TACC) at the University of Texas at Austin. We thank Professor C.B. Mullins for critical reading of this manuscript and helpful discussion.


  • Adsorbate
  • Cluster-support
  • Nanoclusters


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