Hydrogen release in SiO2: Source sites and release mechanisms

R. M. Van Ginhoven; H. P. Hjalmarson; A. H. Edwards; B. R. Tuttle

doi:10.1016/j.nimb.2006.04.123

Hydrogen release in SiO₂: Source sites and release mechanisms

R. M. Van Ginhoven
, H. P. Hjalmarson
, A. H. Edwards
, B. R. Tuttle

School of Science (Behrend)

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Abstract

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 α-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.

Original language	English (US)
Pages (from-to)	274-278
Number of pages	5
Journal	Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume	250
Issue number	1-2 SPEC. ISS.
DOIs	https://doi.org/10.1016/j.nimb.2006.04.123
State	Published - Sep 2006

All Science Journal Classification (ASJC) codes

Nuclear and High Energy Physics
Instrumentation

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10.1016/j.nimb.2006.04.123

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title = "Hydrogen release in SiO2: Source sites and release mechanisms",

abstract = "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 α-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.",

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T2 - Source sites and release mechanisms

AU - Van Ginhoven, R. M.

AU - Hjalmarson, H. P.

AU - Edwards, A. H.

AU - Tuttle, B. R.

PY - 2006/9

Y1 - 2006/9

N2 - 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 α-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.

AB - 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 α-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.

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DO - 10.1016/j.nimb.2006.04.123

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AN - SCOPUS:33746272586

SN - 0168-583X

VL - 250

SP - 274

EP - 278

JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

IS - 1-2 SPEC. ISS.

ER -

Hydrogen release in SiO₂: Source sites and release mechanisms

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