Reactions on modified silica surfaces

David M. Zirl, Steve Garofalini

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


Molecular dynamic computer simulations have been used to model adsorbate interactions at silica surfaces. Deposition of alkali ions into vSiO2 and SiO2-xFx surfaces provided a means to study the effect of varying surface composition on the behavior of adsorbates. Silica surfaces with a range in the concentration of non-bridging oxygen and silica surfaces doped with varying concentrations of fluorine were exposed to the alkali adsorbates. The fluorinated surfaces were less reactive towards the alkali than were the vitreous silica surfaces. Reactivity was also reduced when the non-bridging oxygen concentration was decreased on the silica surfaces and the fluorine concentration was decreased on the fluorine doped surfaces. Non-bridging oxygen sites on the silica surfaces were energetically the most favorable for bonding, followed by fluorine sites on the fluorinated surfaces and bridging oxygen sites on both types of surfaces.

Original languageEnglish
Pages (from-to)111-120
Number of pages10
JournalJournal of Non-Crystalline Solids
Issue number2
Publication statusPublished - 1990

ASJC Scopus subject areas

  • Ceramics and Composites
  • Electronic, Optical and Magnetic Materials

Fingerprint Dive into the research topics of 'Reactions on modified silica surfaces'. Together they form a unique fingerprint.

Cite this