Comparison of the binding of polyvinylpyrrolidone and polyethylene oxide to Ag surfaces: Elements of a successful structure-directing agent

Ya Zhou, Wissam A. Saidi, Kristen Ann Fichthorn

Research output: Contribution to journalArticle

28 Scopus citations

Abstract

We investigate the origins of experimentally observed differences in the structure-directing capabilities of polyvinylpyrrolidone (PVP) and polyethylene oxide (PEO) for the shape-selective, colloidal synthesis of {100}-faceted Ag nanostructures. Using dispersion-corrected density-functional theory, we calculate the binding energies of polymer repeat units to Ag(100) and Ag(111). At the level of the repeat unit, the energetic preference for PEO to bind to {100} facets (∼40 meV) is half that of PVP. At the chain level, we use the Kuhn length to define the polymer binding unit and this is 9 (3) repeat units for PVP (PEO). A thermodynamic model predicts that the {100} binding selectivity of PVP is 107 times higher than that of PEO at synthesis temperatures. These results are consistent with experiment and demonstrate that a distinguishing characteristic of a successful polymer structure-directing agent is the pairing of facet-selective binding of the repeat unit with a sufficiently stiff chain.

Original languageEnglish (US)
Pages (from-to)11444-11448
Number of pages5
JournalJournal of Physical Chemistry C
Volume117
Issue number21
DOIs
StatePublished - May 30 2013

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

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