Role of intrasurface hydrogen bonding on silica dissolution

Shikha Nangia, Barbara J. Garrison

Research output: Contribution to journalArticle

9 Scopus citations

Abstract

A recently formulated reactive Monte Carlo (RxMC) algorithm has been applied to determine the differential dissolution probability in topographically distinct crystallographic faces of -cristobalite. Although the contribution of edge, kink, and step sites to the overall dissolution from a crystal is well established, the effect of hydrogen bonding on flat terrace sites is less understood. In an earlier study (J. Phys. Chem. 111, 5169, 2007), 40 β-cristobalite surfaces were shown to have distinct intrasurface hydrogen bonding patterns between the hydroxylated surface groups. This study is an extension of the previous work with the aim to identify the role intrasurface hydrogen bonding has toward overall dissolution from these surfaces. Five surfaces have been chosen with varying ratios of Q2 (two surface OH groups per Si site) and Q3 (one surface OH group per Si site) groups. The results successfully show that pure Q2 {100} terrace sites with intrasurface hydrogen are less reactive than non-hydrogen bonded pure Q 3 {111} terrace sites. The newly formulated R×MC algorithm for silica-water dissolution highlights the unique features of the terrace sites and distinguishes one surface from the other.

Original languageEnglish (US)
Pages (from-to)2267-2272
Number of pages6
JournalJournal of Physical Chemistry C
Volume114
Issue number5
DOIs
StatePublished - Feb 11 2010
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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