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

研究成果: Article

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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.

元の言語English
ページ(範囲)73-79
ページ数7
ジャーナルECS Transactions
58
発行部数32
DOI
出版物ステータスPublished - 2013 1 1

ASJC Scopus subject areas

  • Engineering(all)

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