Oxygen Point Defect Chemistry in Ruddlesden–Popper Oxides (La1-xSrx)2MO4±δ (M = Co, Ni, Cu)
Abstract
Here, stability of oxygen point defects in Ruddlesden–Popper oxides (La1-xSrx)2MO4±δ (M = Co, Ni, Cu) is studied with density functional theory calculations to determine their stable sites, charge states, and energetics as functions of Sr content (x), transition metal (M), and defect concentration (δ). We demonstrate that the dominant O point defects can change between oxide interstitials, peroxide interstitials, and vacancies. In general, increasing x and atomic number of M stabilizes peroxide over oxide interstitials as well as vacancies over both peroxide and oxide interstitials; increasing δ destabilizes both oxide interstitials and vacancies but barely affects peroxide interstitials. We also demonstrate that the O 2p-band center is a powerful descriptor for these materials and correlates linearly with the formation energy of all defects. The trends of formation energy versus x, M, and δ and the correlation with O 2p-band center are explained in terms of oxidation chemistry and electronic structure.
- Authors:
-
- Univ. of Wisconsin-Madison, Madison, WI (United States)
- Univ. of Wisconsin-Madison, Madison, WI (United States); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- Publication Date:
- Research Org.:
- National Energy Technology Lab. (NETL), Morgantown, WV (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1481165
- Grant/Contract Number:
- ACI-1053575; 1148011; FE0009435
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry Letters
- Additional Journal Information:
- Journal Volume: 7; Journal Issue: 10; Journal ID: ISSN 1948-7185
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Xie, Wei, Lee, Yueh -Lin, Shao-Horn, Yang, and Morgan, Dane. Oxygen Point Defect Chemistry in Ruddlesden–Popper Oxides (La1-xSrx)2MO4±δ (M = Co, Ni, Cu). United States: N. p., 2016.
Web. doi:10.1021/acs.jpclett.6b00739.
Xie, Wei, Lee, Yueh -Lin, Shao-Horn, Yang, & Morgan, Dane. Oxygen Point Defect Chemistry in Ruddlesden–Popper Oxides (La1-xSrx)2MO4±δ (M = Co, Ni, Cu). United States. https://doi.org/10.1021/acs.jpclett.6b00739
Xie, Wei, Lee, Yueh -Lin, Shao-Horn, Yang, and Morgan, Dane. Mon .
"Oxygen Point Defect Chemistry in Ruddlesden–Popper Oxides (La1-xSrx)2MO4±δ (M = Co, Ni, Cu)". United States. https://doi.org/10.1021/acs.jpclett.6b00739. https://www.osti.gov/servlets/purl/1481165.
@article{osti_1481165,
title = {Oxygen Point Defect Chemistry in Ruddlesden–Popper Oxides (La1-xSrx)2MO4±δ (M = Co, Ni, Cu)},
author = {Xie, Wei and Lee, Yueh -Lin and Shao-Horn, Yang and Morgan, Dane},
abstractNote = {Here, stability of oxygen point defects in Ruddlesden–Popper oxides (La1-xSrx)2MO4±δ (M = Co, Ni, Cu) is studied with density functional theory calculations to determine their stable sites, charge states, and energetics as functions of Sr content (x), transition metal (M), and defect concentration (δ). We demonstrate that the dominant O point defects can change between oxide interstitials, peroxide interstitials, and vacancies. In general, increasing x and atomic number of M stabilizes peroxide over oxide interstitials as well as vacancies over both peroxide and oxide interstitials; increasing δ destabilizes both oxide interstitials and vacancies but barely affects peroxide interstitials. We also demonstrate that the O 2p-band center is a powerful descriptor for these materials and correlates linearly with the formation energy of all defects. The trends of formation energy versus x, M, and δ and the correlation with O 2p-band center are explained in terms of oxidation chemistry and electronic structure.},
doi = {10.1021/acs.jpclett.6b00739},
journal = {Journal of Physical Chemistry Letters},
number = 10,
volume = 7,
place = {United States},
year = {2016},
month = {5}
}
Web of Science
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