A quantum chemical mechanism for the water-initiated decomposition of silica

Janet E. Del Bene, Keith Runge, Rodney J. Bartlett

Research output: Contribution to journalConference article

22 Scopus citations

Abstract

An ab initio quantum chemical investigation of the interaction of water with amorphous silica is carried out using model systems that contain the Si-O-Si bridging unit. Interaction of the silicon-oxygen bond with a water dimer is found to be most favorable, in contrast to the Michalske-Freiman model, which assumes that the interaction occurs with a single water molecule. Formation of a five-coordinated silicon atom is an essential intermediate in the bond fracture process, which involves proton transfer from the water dimer to the bridging oxygen, proton transfer within the water dimer, and the formation of a new Si-O bond. The activation barrier to rupture the Si-O bond in the Si-O-Si unit in the presence of water dimer is ∼30 kcal/mol.

Original languageEnglish (US)
Pages (from-to)102-108
Number of pages7
JournalComputational Materials Science
Volume27
Issue number1-2
DOIs
StatePublished - Mar 1 2003
Externally publishedYes
EventE-MRS 2002, Symposium A - Strasbourg, France
Duration: Jun 18 2002Jun 21 2002

Keywords

  • Ab initio quantum chemistry
  • Hydrolytic weakening
  • Quantum mechanics
  • Silica
  • Water
  • Water dimer

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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