CO oxidation catalyzed by single-walled helical gold nanotube

Wei An, Yong Pei, X. C. Zeng

Research output: Contribution to journalArticle

101 Citations (Scopus)

Abstract

We study the catalytic capability of unsupported single-walled helical gold nanotubes Au(5,3) by using density functional theory. We use the CO oxidation as a benchmark probe to gain insights into high catalytic activity of the gold nanotubes. The CO oxidation, catalyzed by the Au(5,3) nanotube, proceeds via a two-step mechanism, CO + O2 → CO2 +O and CO + O → CO2. The CO oxidation is initiated by the CO + O2 → OOCO → CO2 + O reaction with an activation barrier of 0.29 eV. On the reaction path, a peroxo-type O-O-CO intermediate forms. Thereafter, the CO + O → CO2 reaction proceeds along the reaction pathway with a very low barrier (0.03 eV). Note that the second reaction cannot be the starting point for the CO oxidation due to the energetically disfavored adsorption of free O2 on the gold nanotube. The high catalytic activity of the Au(5,3) nanotube can be attributed to the electronic resonance between electronic states of adsorbed intermediate species and Au atoms at the reaction site, particularly among the d states of Au atom and the antibonding 2π* states of C-O and O1-O2, concomitant with a partial charge transfer. The presence of undercoordinated Au sites and the strain inherent in the helical gold nanotube also play important roles. Our study suggests that the CO oxidation catalyzed by the helical gold nanotubes is likely to occur at the room temperature.

Original languageEnglish (US)
Pages (from-to)195-202
Number of pages8
JournalNano Letters
Volume8
Issue number1
DOIs
StatePublished - Jan 1 2008

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Carbon Monoxide
Gold
Nanotubes
nanotubes
gold
Oxidation
oxidation
catalytic activity
Catalyst activity
Atoms
Electronic states
electronics
Density functional theory
atoms
Charge transfer
Chemical activation
charge transfer
activation
density functional theory
Adsorption

ASJC Scopus subject areas

  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering

Cite this

CO oxidation catalyzed by single-walled helical gold nanotube. / An, Wei; Pei, Yong; Zeng, X. C.

In: Nano Letters, Vol. 8, No. 1, 01.01.2008, p. 195-202.

Research output: Contribution to journalArticle

An, Wei ; Pei, Yong ; Zeng, X. C. / CO oxidation catalyzed by single-walled helical gold nanotube. In: Nano Letters. 2008 ; Vol. 8, No. 1. pp. 195-202.
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