Hydrogen release in SiO2: Source sites and release mechanisms

We investigate molecular scale mechanisms for radiation-induced release of hydrogen from precursor sites using density functional theory applied to a fully periodic model of SiO₂. We focus on proton release from H-decorated oxygen vacancies in the bulk oxide. After hole-capture at the vacancy, a proton can hop to an energetically favorable bound state at a neighboring oxygen atom. In -quartz, this release mechanism has an activation energy of about 1.2 eV. In amorphous silica, this hop has a range of low barriers, from 0.1 to 0.5 eV. Furthermore, another proton release mechanism involves cracking of H₂ molecules by a reaction with an isolated, positively charged Si-dangling bond.