Ab initio charge analysis of pure and hydrogenated perovskites

Publication: Research - peer-reviewJournal article – Annual report year: 2011

Documents

DOI

View graph of relations

We present a density functional theory based Bader analysis on the charge distribution in pure and hydrogenated SrTiO3. We find the hydrogen defect carries a +0.56e charge and the OH defect carrying a +0.50e charge compared to the host oxygen. Calculations on BaNbO3, CaTiO3, and SrZrO3 support these findings. The distribution of the remaining electronic density decays exponentially with distance to the hydrogen defect. Diffusional paths are calculated wherein the hydrogenic species retain a charge between +0.57 and +0.54e showing that hydrogen permeation cannot be viewed as consisting of virtually independent protonic and electronic transport processes. © 2011 American Institute of Physics.
Original languageEnglish
JournalJournal of Applied Physics
Publication date2011
Volume109
Issue3
Pages033702
ISSN0021-8979
DOIs
StatePublished

Bibliographical note

Copyright (2011) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

CitationsWeb of Science® Times Cited: 8

Keywords

  • Batteries and carbon-free chemical energy storage
Download as:
Download as PDF
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
PDF
Download as HTML
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
HTML
Download as Word
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
Word

Download statistics

No data available

ID: 5457734