First-principles calculation of OH-/OH adsorption on gold nanoparticles

Shixue Liu, Takayoshi Ishimoto, Michihisa Koyama

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The OH- and OH adsorption structures on Au55 and Au13 nanoparticles surfaces are analyzed using density functional theory. The most stable OH- adsorption site of Au55 and Au13 nanoparticles is found to be the vertex top site followed by the (111)-(100) edge bridge site. On the contrary, the stability order of OH adsorption is opposite to that of OH-. The adsorption of OH- is calculated to be weaker than that of OH, which shows different charge transfer and interactions with gold surface. Coadsorption on nanoparticles is studied to find that multiple OH- species prefer the most stable sites of single OH- adsorption. The hydrogen bonding between adsorbed OH- on gold surface is a key factor in stabilizing the adsorbates on the Au surface.

Original languageEnglish
Pages (from-to)1597-1605
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume115
Issue number22
DOIs
Publication statusPublished - Nov 1 2015

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Gold
gold
Nanoparticles
Adsorption
nanoparticles
adsorption
apexes
Adsorbates
charge transfer
hydroxide ion
density functional theory
Density functional theory
Charge transfer
Hydrogen bonds
hydrogen
interactions

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

First-principles calculation of OH-/OH adsorption on gold nanoparticles. / Liu, Shixue; Ishimoto, Takayoshi; Koyama, Michihisa.

In: International Journal of Quantum Chemistry, Vol. 115, No. 22, 01.11.2015, p. 1597-1605.

Research output: Contribution to journalArticle

Liu, Shixue ; Ishimoto, Takayoshi ; Koyama, Michihisa. / First-principles calculation of OH-/OH adsorption on gold nanoparticles. In: International Journal of Quantum Chemistry. 2015 ; Vol. 115, No. 22. pp. 1597-1605.
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