Theoretical analysis of adsorption structure of hydrated hypophosphite Ion on Pd (111) surface

Masahiro Kunimoto, Kenji Seki, Hiromi Nakai, Takayuki Homma

    Research output: Contribution to journal › Article

    5 Citations (Scopus)

    Abstract

    The influence of water molecules on the reaction behavior of hypophosphite ion, which acts as a reducing agent for electroless deposition, on metal surfaces was elucidated by calculating the adsorption structure of hydrated hypophosphite ion on a Pd surface using Monte-Carlo simulation and density functional theory calculations. Through geometrical optimization, the most favorable structure of the hydrated hypophosphite ion was obtained, in which six water molecules interact with the oxygen of hypophosphite ion and no water interacts with the hydrogen of hypophosphite ion. Further calculations indicated that the hydrated hypophosphite ion adsorbed on the Pd surface via hvdroaen.

    Original languageEnglish
    Pages (from-to)222-225
    Number of pages4
    JournalElectrochemistry
    Volume80
    Issue number4
    DOIs
    Publication statusPublished - 2012 Apr

    Fingerprint

    Ions
    Adsorption
    Water
    Molecules
    Electroless plating
    Reducing Agents
    Reducing agents
    Density functional theory
    Hydrogen
    Metals
    Oxygen

    Keywords

    • Density functional theory
    • Electroless deposition process
    • Hypophosphite ion

    ASJC Scopus subject areas

    • Electrochemistry

    Cite this

    Theoretical analysis of adsorption structure of hydrated hypophosphite Ion on Pd (111) surface. / Kunimoto, Masahiro; Seki, Kenji; Nakai, Hiromi; Homma, Takayuki.

    In: Electrochemistry, Vol. 80, No. 4, 04.2012, p. 222-225.

    Research output: Contribution to journal › Article

    Kunimoto, M, Seki, K, Nakai, H & Homma, T 2012, 'Theoretical analysis of adsorption structure of hydrated hypophosphite Ion on Pd (111) surface', Electrochemistry, vol. 80, no. 4, pp. 222-225. https://doi.org/10.5796/electrochemistry.80.222
    Kunimoto M, Seki K, Nakai H, Homma T. Theoretical analysis of adsorption structure of hydrated hypophosphite Ion on Pd (111) surface. Electrochemistry. 2012 Apr;80(4):222-225. https://doi.org/10.5796/electrochemistry.80.222
    Kunimoto, Masahiro ; Seki, Kenji ; Nakai, Hiromi ; Homma, Takayuki. / Theoretical analysis of adsorption structure of hydrated hypophosphite Ion on Pd (111) surface. In: Electrochemistry. 2012 ; Vol. 80, No. 4. pp. 222-225.
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    AB - The influence of water molecules on the reaction behavior of hypophosphite ion, which acts as a reducing agent for electroless deposition, on metal surfaces was elucidated by calculating the adsorption structure of hydrated hypophosphite ion on a Pd surface using Monte-Carlo simulation and density functional theory calculations. Through geometrical optimization, the most favorable structure of the hydrated hypophosphite ion was obtained, in which six water molecules interact with the oxygen of hypophosphite ion and no water interacts with the hydrogen of hypophosphite ion. Further calculations indicated that the hydrated hypophosphite ion adsorbed on the Pd surface via hvdroaen.

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