DFT analysis on cathodic reaction of Au thiosulfate complex at Au (111) surface - Cathodic reaction modeling

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    1 Citation (Scopus)

    Abstract

    We attempted to theoretically investigate cathodic reaction of Au thiosulfate complex at Au (111) surface. Theoretical model of the solid-liquid interface was built using density functional theory calculation and Monte-Carlo method. As a comparison, the cathodic reaction of Au cyanide complex is also analyzed. Calculated results from this model successfully reproduced behavior of the reactions of two complexes. Furthermore, detailed analyses on the results indicated that total charge, dipole moment, and end atom of coordinates play key roles to determine the reactivity of complexes.

    Original languageEnglish
    Title of host publicationECS Transactions
    PublisherElectrochemical Society Inc.
    Pages73-79
    Number of pages7
    Volume58
    Edition32
    DOIs
    Publication statusPublished - 2013

    Fingerprint

    Discrete Fourier transforms
    Dipole moment
    Cyanides
    Density functional theory
    Monte Carlo methods
    Atoms
    Liquids

    ASJC Scopus subject areas

    • Engineering(all)

    Cite this

    DFT analysis on cathodic reaction of Au thiosulfate complex at Au (111) surface - Cathodic reaction modeling. / Kunimoto, Masahiro; Nakai, Hiromi; Homma, Takayuki.

    ECS Transactions. Vol. 58 32. ed. Electrochemical Society Inc., 2013. p. 73-79.

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

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    AB - We attempted to theoretically investigate cathodic reaction of Au thiosulfate complex at Au (111) surface. Theoretical model of the solid-liquid interface was built using density functional theory calculation and Monte-Carlo method. As a comparison, the cathodic reaction of Au cyanide complex is also analyzed. Calculated results from this model successfully reproduced behavior of the reactions of two complexes. Furthermore, detailed analyses on the results indicated that total charge, dipole moment, and end atom of coordinates play key roles to determine the reactivity of complexes.

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