Reactions on modified silica surfaces

David M. Zirl, Steve Garofalini

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

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
Volume122
Issue number2
DOIs
Publication statusPublished - 1990

Fingerprint

Silicon Dioxide
Silica
silicon dioxide
Fluorine
Alkalies
fluorine
Adsorbates
Oxygen
alkalies
oxygen
Fused silica
Surface structure
Molecular dynamics
reactivity
Ions
computerized simulation
molecular dynamics
Computer simulation

ASJC Scopus subject areas

  • Ceramics and Composites
  • Electronic, Optical and Magnetic Materials

Cite this

Reactions on modified silica surfaces. / Zirl, David M.; Garofalini, Steve.

In: Journal of Non-Crystalline Solids, Vol. 122, No. 2, 1990, p. 111-120.

Research output: Contribution to journalArticle

Zirl, David M. ; Garofalini, Steve. / Reactions on modified silica surfaces. In: Journal of Non-Crystalline Solids. 1990 ; Vol. 122, No. 2. pp. 111-120.
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