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

27 Citations (Scopus)

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

Fingerprint

Povidone
Polyethylene oxides
Chemical elements
polyethylenes
Polymers
oxides
flat surfaces
polymers
synthesis
Binding energy
Density functional theory
Nanostructures
binding energy
selectivity
Thermodynamics
density functional theory
thermodynamics
Experiments
Temperature
temperature

All Science Journal Classification (ASJC) codes

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

Cite this

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Comparison of the binding of polyvinylpyrrolidone and polyethylene oxide to Ag surfaces : Elements of a successful structure-directing agent. / Zhou, Ya; Saidi, Wissam A.; Fichthorn, Kristen Ann.

In: Journal of Physical Chemistry C, Vol. 117, No. 21, 30.05.2013, p. 11444-11448.

Research output: Contribution to journalArticle

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