Hydrolysis of the amorphous silica surface. II.Calculation of activation barriers and mechanisms

摘要

Using previouslyu derived model of the dry, amorphous, jhydrophilic SiO_2 surface, the reactivity of generic defect sites on the surface with respect to water, and the local network rearrangement that accompanies hydrolysis at these sites, is investigated using cluster models. Ab initio methods are used to calculate reaction barriersand reactio npathways. Consequences of the various types of hydrolysis product found are discussed with eference to potential sites for polymer chemisorption on the hydrolyzed, amorphous SiO_2 surface