Water mediated proton transfer in a mesostructured aluminosilicate framework: An ab initio molecular dynamics study

Hong Li, S. D. Mahanti, Thomas J. Pinnavaia

Research output: Contribution to journalReview articlepeer-review

6 Scopus citations

Abstract

The proton transfer process mediated by water molecules adsorbed in an aluminosilicate framework has been studied using ab initio molecular dynamics simulations. This investigation has been carried out using a quasi-one-dimensional model simulating the mesoporous aluminosilicate channel structures. The effects of both the water loading and temperature of the system have been considered. At low coverage (one water molecule per acid site), the hydroxonium ion (H 3O) + is found to be a transition state, in agreement with earlier studies on zeolites. At a higher water coverage (two water molecules per acid site), the (H 5O 2) + species and the hydrogen bonded "neutral complex" structure are both found to be stable complexes at finite temperatures. The vibrational frequency spectrum is simulated by performing a Fourier transform of the velocity autocorrelation function (VAF), and the peak positions in the VAF are compared with IR measurements and zero-temperature calculations.

Original languageEnglish (US)
Pages (from-to)21908-21914
Number of pages7
JournalJournal of Physical Chemistry B
Volume109
Issue number46
DOIs
StatePublished - Nov 24 2005
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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