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

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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
Pages (from-to)73-79
Number of pages7
JournalECS Transactions
Volume58
Issue number32
DOIs
Publication statusPublished - 2013 Jan 1

ASJC Scopus subject areas

  • Engineering(all)

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