Kinetic energy of structural protons in silica xerogels

R. Moreh, D. Nemirovsky, J. Zabicky

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

The kinetic energies of the protons in the silanol groups (Si-OH units) of silica xerogels were deduced by ab initio calculations using the basis set mp2/6-311G**. The silanol groups were simulated using the Si(OH) 4 unit. The calculated result of the H-kinetic energy was found to be 150 meV, which is ∼ 50% smaller than a recently reported experimental value for porous silica xerogels. For comparison, the same calculations of the proton kinetic energies of other H-containing molecules such as H 2O and CH 4 (being also ∼ 150 meV) were found to be in excellent agreement with measurements. Possible reasons for the huge deviations in the case of the silanols are discussed.

Original languageEnglish
Pages (from-to)1088-1092
Number of pages5
JournalSurface Science
Volume606
Issue number13-14
DOIs
StatePublished - 1 Jul 2012

Keywords

  • Ab initio calculations
  • Infrared spectroscopy
  • Proton kinetic energies
  • Silica xerogel

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