Hydrogen release in SiO2

Source sites and release mechanisms

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

Research output: Contribution to journalArticle

14 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)274-278
Number of pages5
JournalNuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume250
Issue number1-2 SPEC. ISS.
DOIs
StatePublished - Sep 1 2006

Fingerprint

Protons
Hydrogen
protons
hydrogen
Dangling bonds
Oxygen vacancies
Vacancies
Density functional theory
Quartz
oxygen atoms
quartz
Activation energy
Silica
activation energy
density functional theory
silicon dioxide
Radiation
Atoms
Molecules
Oxides

All Science Journal Classification (ASJC) codes

  • Nuclear and High Energy Physics
  • Instrumentation

Cite this

@article{30f740fb040e463b950abba834c7af28,
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.",
author = "{Van Ginhoven}, {R. M.} and Hjalmarson, {H. P.} and Edwards, {A. H.} and Tuttle, {Blair Richard}",
year = "2006",
month = "9",
day = "1",
doi = "10.1016/j.nimb.2006.04.123",
language = "English (US)",
volume = "250",
pages = "274--278",
journal = "Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms",
issn = "0168-583X",
publisher = "Elsevier",
number = "1-2 SPEC. ISS.",

}

Hydrogen release in SiO2 : Source sites and release mechanisms. / Van Ginhoven, R. M.; Hjalmarson, H. P.; Edwards, A. H.; Tuttle, Blair Richard.

In: Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, Vol. 250, No. 1-2 SPEC. ISS., 01.09.2006, p. 274-278.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Hydrogen release in SiO2

T2 - Source sites and release mechanisms

AU - Van Ginhoven, R. M.

AU - Hjalmarson, H. P.

AU - Edwards, A. H.

AU - Tuttle, Blair Richard

PY - 2006/9/1

Y1 - 2006/9/1

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.

UR - http://www.scopus.com/inward/record.url?scp=33746272586&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33746272586&partnerID=8YFLogxK

U2 - 10.1016/j.nimb.2006.04.123

DO - 10.1016/j.nimb.2006.04.123

M3 - Article

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

SN - 0168-583X

IS - 1-2 SPEC. ISS.

ER -