Density functional theory study on the reaction mechanism of reductants for electroless Ag deposition process

Takuya Shimada, Hiromi Nakai, Takayuki Homma

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    Abstract

    Oxidation reaction mechanisms of reductants for electroless Ag deposition process were investigated using density functional theory calculation, focusing upon behavior of the reaction intermediate species. It was indicated that the oxidation processes of reductants, such as dimethylamine borane, formaldehyde, and hypophosphite ion, on the Ag surface are initiated by addition of O H- and proceed via five-coordinate intermediate species. Catalytic activity of the Ag surface for the oxidation reaction of the reductants was investigated by using energy density analysis, focusing upon the local interaction of the species. The results indicated that the adsorption of the reductants onto the Ag surface is driven by destabilization of the reductant and stabilization of the Ag surface. It was also indicated that the destabilization of the five-coordinate intermediate species at the Ag surface is a key factor of the "catalytic activity" for the oxidation reaction. In the case of the reaction of formaldehyde, in which the Ag surface acts as catalyst, the intermediates were considerably activated at the Ag surface, whereas such an effect was not clearly seen with the hypophosphite ion, for which the Ag surface is not catalytic. It was also suggested that the activation of the intermediates is affected by coordination behavior of O H- species.

    Original languageEnglish
    JournalJournal of the Electrochemical Society
    Volume154
    Issue number4
    DOIs
    Publication statusPublished - 2007

    Fingerprint

    electroless deposition
    Reducing Agents
    Density functional theory
    density functional theory
    Oxidation
    oxidation
    destabilization
    formaldehyde
    Formaldehyde
    catalytic activity
    Catalyst activity
    Ions
    Boranes
    Reaction intermediates
    boranes
    reaction intermediates
    ions
    flux density
    Stabilization
    stabilization

    ASJC Scopus subject areas

    • Electrochemistry
    • Surfaces, Coatings and Films
    • Surfaces and Interfaces

    Cite this

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    abstract = "Oxidation reaction mechanisms of reductants for electroless Ag deposition process were investigated using density functional theory calculation, focusing upon behavior of the reaction intermediate species. It was indicated that the oxidation processes of reductants, such as dimethylamine borane, formaldehyde, and hypophosphite ion, on the Ag surface are initiated by addition of O H- and proceed via five-coordinate intermediate species. Catalytic activity of the Ag surface for the oxidation reaction of the reductants was investigated by using energy density analysis, focusing upon the local interaction of the species. The results indicated that the adsorption of the reductants onto the Ag surface is driven by destabilization of the reductant and stabilization of the Ag surface. It was also indicated that the destabilization of the five-coordinate intermediate species at the Ag surface is a key factor of the {"}catalytic activity{"} for the oxidation reaction. In the case of the reaction of formaldehyde, in which the Ag surface acts as catalyst, the intermediates were considerably activated at the Ag surface, whereas such an effect was not clearly seen with the hypophosphite ion, for which the Ag surface is not catalytic. It was also suggested that the activation of the intermediates is affected by coordination behavior of O H- species.",
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    AU - Shimada, Takuya

    AU - Nakai, Hiromi

    AU - Homma, Takayuki

    PY - 2007

    Y1 - 2007

    N2 - Oxidation reaction mechanisms of reductants for electroless Ag deposition process were investigated using density functional theory calculation, focusing upon behavior of the reaction intermediate species. It was indicated that the oxidation processes of reductants, such as dimethylamine borane, formaldehyde, and hypophosphite ion, on the Ag surface are initiated by addition of O H- and proceed via five-coordinate intermediate species. Catalytic activity of the Ag surface for the oxidation reaction of the reductants was investigated by using energy density analysis, focusing upon the local interaction of the species. The results indicated that the adsorption of the reductants onto the Ag surface is driven by destabilization of the reductant and stabilization of the Ag surface. It was also indicated that the destabilization of the five-coordinate intermediate species at the Ag surface is a key factor of the "catalytic activity" for the oxidation reaction. In the case of the reaction of formaldehyde, in which the Ag surface acts as catalyst, the intermediates were considerably activated at the Ag surface, whereas such an effect was not clearly seen with the hypophosphite ion, for which the Ag surface is not catalytic. It was also suggested that the activation of the intermediates is affected by coordination behavior of O H- species.

    AB - Oxidation reaction mechanisms of reductants for electroless Ag deposition process were investigated using density functional theory calculation, focusing upon behavior of the reaction intermediate species. It was indicated that the oxidation processes of reductants, such as dimethylamine borane, formaldehyde, and hypophosphite ion, on the Ag surface are initiated by addition of O H- and proceed via five-coordinate intermediate species. Catalytic activity of the Ag surface for the oxidation reaction of the reductants was investigated by using energy density analysis, focusing upon the local interaction of the species. The results indicated that the adsorption of the reductants onto the Ag surface is driven by destabilization of the reductant and stabilization of the Ag surface. It was also indicated that the destabilization of the five-coordinate intermediate species at the Ag surface is a key factor of the "catalytic activity" for the oxidation reaction. In the case of the reaction of formaldehyde, in which the Ag surface acts as catalyst, the intermediates were considerably activated at the Ag surface, whereas such an effect was not clearly seen with the hypophosphite ion, for which the Ag surface is not catalytic. It was also suggested that the activation of the intermediates is affected by coordination behavior of O H- species.

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