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

Shixue Liu, Takayoshi Ishimoto, Michihisa Koyama

    Research output: Contribution to journalArticlepeer-review

    12 Citations (Scopus)


    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
    Issue number22
    Publication statusPublished - Nov 1 2015

    All Science Journal Classification (ASJC) codes

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


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