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Title: Interplay between H 2 O and CO 2 coadsorption and space-charge on Y-doped BaZrO 3 surfaces

Abstract

Crucial role of coadsorption, surface defects and subsurface space-charge on the surface chemistry of oxides is demonstrated by first-principles calculations.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3]
  1. SINTEF Industry, Sustainable Energy Technology, NO-0314 Oslo, Norway, Department of Materials Science and Engineering
  2. Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, USA
  3. Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, USA, Department of Nuclear Science and Engineering
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1483702
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Published Article
Journal Name:
Journal of Materials Chemistry A
Additional Journal Information:
Journal Name: Journal of Materials Chemistry A Journal Volume: 6 Journal Issue: 48; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Polfus, Jonathan M., Yang, Jing, and Yildiz, Bilge. Interplay between H 2 O and CO 2 coadsorption and space-charge on Y-doped BaZrO 3 surfaces. United Kingdom: N. p., 2018. Web. doi:10.1039/C8TA09491H.
Polfus, Jonathan M., Yang, Jing, & Yildiz, Bilge. Interplay between H 2 O and CO 2 coadsorption and space-charge on Y-doped BaZrO 3 surfaces. United Kingdom. doi:10.1039/C8TA09491H.
Polfus, Jonathan M., Yang, Jing, and Yildiz, Bilge. Tue . "Interplay between H 2 O and CO 2 coadsorption and space-charge on Y-doped BaZrO 3 surfaces". United Kingdom. doi:10.1039/C8TA09491H.
@article{osti_1483702,
title = {Interplay between H 2 O and CO 2 coadsorption and space-charge on Y-doped BaZrO 3 surfaces},
author = {Polfus, Jonathan M. and Yang, Jing and Yildiz, Bilge},
abstractNote = {Crucial role of coadsorption, surface defects and subsurface space-charge on the surface chemistry of oxides is demonstrated by first-principles calculations.},
doi = {10.1039/C8TA09491H},
journal = {Journal of Materials Chemistry A},
number = 48,
volume = 6,
place = {United Kingdom},
year = {Tue Dec 11 00:00:00 EST 2018},
month = {Tue Dec 11 00:00:00 EST 2018}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1039/C8TA09491H

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999