Journal
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
Volume 88, Issue 9, Pages 2532-2539Publisher
WILEY
DOI: 10.1111/j.1551-2916.2005.00352.x
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The surface structure of silica glasses has been simulated using molecular dynamics. The surface hydroxyl concentration was estimated to be 4.5/nm(2), based on surface defect statistics. Hydroxyl-silica potentials were developed and used to study the hydroxylation of silica surface. It is found that the energy of chemisorption of water declines in the sequence: three coordinated silicon (Si-3) and non-bridging oxygen (NBO) on separate sites, Si-3 and NBO on combined sites, two- and three-membered rings. Partial hydroxylation of the most reactive sites, which leads to an OH coverage of 2.5/nm(2), was studied. Structural relaxation after hydroxylation was observed.
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