Oxygen activation on nanometer-size gold nanoparticles

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

The structure, electronic properties, and catalytic activity toward oxygen activation of gold nanoclusters with size between 10 and 42 atoms were investigated with first principle methods. Nanoparticle symmetry, bond lengths, and surface charge distribution were analyzed and compared to those of macroscopic gold surfaces. Irregular charge distribution was found on the surfaces of nanoparticles consisting of fewer than 30 gold atoms. Nanoparticles with more than 30 atoms were characterized with core-shell charge separation, e.g, positively charged core and negatively charged surface. The charge distribution on those nanoparticles significantly differs from the charge distribution on macroscopic gold surface. The structure and electronic properties of the gold nanoparticles were related to their catalytic activity toward the aerobic oxidation of organic molecules, e.g., cyclohexane. It was found that oxygen is activated by partially negatively charged surface gold atoms. Nanoparticles with sizes between 10 and 30 gold atoms could only activate oxygen over the negatively charged surface active sites, whereas larger nanoparticles could activate oxygen over the whole surface. The results are in good agreement and provide detailed understanding of recently published experimental data of aerobic oxidation on subnanometer gold nanoparticles (ACS Catal.2011, 1, 2-6).

Original languageEnglish
Pages (from-to)15992-16000
Number of pages9
JournalJournal of Physical Chemistry C
Volume116
Issue number30
DOIs
Publication statusPublished - Aug 2 2012

Fingerprint

Gold
Chemical activation
activation
gold
Oxygen
Nanoparticles
nanoparticles
Charge distribution
oxygen
charge distribution
Atoms
atoms
Electronic properties
catalytic activity
Catalyst activity
Oxidation
oxidation
Nanoclusters
Bond length
polarization (charge separation)

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Oxygen activation on nanometer-size gold nanoparticles. / Staykov, Aleksandar; Nishimi, Tomonori; Yoshizawa, Kazunari; Ishihara, Tatsumi.

In: Journal of Physical Chemistry C, Vol. 116, No. 30, 02.08.2012, p. 15992-16000.

Research output: Contribution to journalArticle

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