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}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 41 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Materials for Solid Oxide Fuel Cells †
journal, February 2010
- Jacobson, Allan J.
- Chemistry of Materials, Vol. 22, Issue 3
Dense ceramic membranes for methane conversion
journal, July 2003
- Bouwmeester, Henny J. M.
- Catalysis Today, Vol. 82, Issue 1-4
Oxygen diffusion and surface exchange in La2−xSrxNiO4+δ
journal, November 2000
- Skinner, S.
- Solid State Ionics, Vol. 135, Issue 1-4
Oxygen transport in the LaNiCoO system
journal, July 2005
- Munnings, C.; Skinner, S.; Amow, G.
- Solid State Ionics, Vol. 176, Issue 23-24
Oxygen excess in layered lanthanide nickelates
journal, June 1988
- Buttrey, D. J.; Ganguly, P.; Honig, J. M.
- Journal of Solid State Chemistry, Vol. 74, Issue 2
Structure of the interstitial oxygen defect in
journal, August 1989
- Jorgensen, J. D.; Dabrowski, B.; Pei, Shiyou
- Physical Review B, Vol. 40, Issue 4
Two-phase structural refinement of La2CuO4.032 at 15 K
journal, September 1990
- Chaillout, C.; Chenavas, J.; Cheong, S. W.
- Physica C: Superconductivity, Vol. 170, Issue 1-2
Structure of the superconducting phases (δ≊0.08,0.12) prepared by electrochemical oxidation
journal, July 1993
- Radaelli, P. G.; Jorgensen, J. D.; Schultz, A. J.
- Physical Review B, Vol. 48, Issue 1
Additional Oxygen Ordering in "La2NiO4.25" (La8Ni4O17)
journal, October 1993
- Demourgues, A.; Weill, F.; Darriet, B.
- Journal of Solid State Chemistry, Vol. 106, Issue 2
Point Defects of La2CuO4-Based Ceramics, Part I: Oxygen Interstitials
journal, June 1996
- Wu, Yue; Ellis, Donald E.; Shen, Li
- Journal of the American Ceramic Society, Vol. 79, Issue 6
Carrier-Controlled Doping Efficiency in
journal, December 1996
- Li, Z. G.; Feng, H. H.; Yang, Z. Y.
- Physical Review Letters, Vol. 77, Issue 27
Structure, mobility and clustering of interstitial O in La2CuO4+δ in the limit of small δ
journal, September 1998
- Cordero, F.; Grandini, C. R.; Cantelli, R.
- Physica C: Superconductivity, Vol. 305, Issue 3-4
Anisotropic oxygen diffusion in tetragonal La 2 NiO 4+δ : molecular dynamics calculations
journal, January 2010
- Chroneos, Alexander; Parfitt, David; Kilner, John A.
- J. Mater. Chem., Vol. 20, Issue 2
Enhancement of Ionic Transport in Complex Oxides through Soft Lattice Modes and Epitaxial Strain
journal, March 2015
- Li, Xinyu; Benedek, Nicole A.
- Chemistry of Materials, Vol. 27, Issue 7
Electrical Conductivity and Oxygen Exchange Kinetics of La[sub 2]NiO[sub 4+δ] Thin Films Grown by Chemical Vapor Deposition
journal, January 2008
- Garcia, Gemma; Burriel, Mónica; Bonanos, Nikolaos
- Journal of The Electrochemical Society, Vol. 155, Issue 3
Ruddlesden-Popper Lnn+1NinO3n+1 nickelates: structure and properties
journal, April 1997
- Greenblatt, M.
- Current Opinion in Solid State and Materials Science, Vol. 2, Issue 2
Neutron diffraction study on structural and magnetic properties of La 2 NiO 4
journal, May 1991
- Rodriguez-Carvajal, J.; Fernandez-Diaz, M. T.; Martinez, J. L.
- Journal of Physics: Condensed Matter, Vol. 3, Issue 19
Oxygen nonstoichiometry and ionic transport in La2Ni(Fe)O4 + δ
journal, March 2008
- Tsipis, E.
- Solid State Ionics, Vol. 179, Issue 1-6
Surface-limited oxygen transport and electrode properties of La2Ni0.8Cu0.2O4+δ
journal, January 2004
- Kharton, V. V.; Tsipis, E. V.; Yaremchenko, A. A.
- Solid State Ionics, Vol. 166, Issue 3-4, p. 327-337
Stability and oxygen transport properties of Pr2NiO4+δ ceramics
journal, January 2007
- Kovalevsky, A. V.; Kharton, V. V.; Yaremchenko, A. A.
- Journal of the European Ceramic Society, Vol. 27, Issue 13-15, p. 4269-4272
The determining factor for interstitial oxygen formation in Ruddlesden–Popper type La 2 NiO 4 -based oxides
journal, January 2016
- Nakamura, Takashi; Oike, Ryo; Ling, Yihan
- Physical Chemistry Chemical Physics, Vol. 18, Issue 3
Kinetics of Oxygen Surface Exchange on Epitaxial Ruddlesden–Popper Phases and Correlations to First-Principles Descriptors
journal, January 2016
- Lee, Yueh-Lin; Lee, Dongkyu; Wang, Xiao Renshaw
- The Journal of Physical Chemistry Letters, Vol. 7, Issue 2
Prediction of solid oxide fuel cell cathode activity with first-principles descriptors
journal, January 2011
- Lee, Yueh-Lin; Kleis, Jesper; Rossmeisl, Jan
- Energy & Environmental Science, Vol. 4, Issue 10
Energetics of La2-xSrxCoO4-y (0.5 < x < 1.5)
journal, September 1994
- Prasanna, T. R. S.; Navrotsky, A.
- Journal of Solid State Chemistry, Vol. 112, Issue 1
The Energetics of La2-xAxNiO4-y (A = Ba, Sr)
journal, March 1993
- DiCarlo, Joseph; Mehta, Apurva; Banschick, David
- Journal of Solid State Chemistry, Vol. 103, Issue 1
Energetics of La2−xSrxCuO4−y solid solutions (0.0 ≤ x ≤ 1.0)
journal, August 1991
- Bularzik, Joseph; Navrotsky, Alexandra; DiCarlo, Joseph
- Journal of Solid State Chemistry, Vol. 93, Issue 2
Valence control, reactivity of oxygen, and catalytic activity of lanthanum strontium cobalt oxide (La2-xSrxCoO4)
journal, March 1989
- Nitadori, Taihei; Muramatsu, Motohiko; Misono, Makoto
- Chemistry of Materials, Vol. 1, Issue 2
Crystal chemistry and physical properties of La2−xSrxNiO4 (0 ≤ x ≤ 1.6)
journal, March 1990
- Takeda, Y.; Kanno, R.; Sakano, M.
- Materials Research Bulletin, Vol. 25, Issue 3
Defect Chemistry of La2−xSrxCuO4−δ: Oxygen Nonstoichiometry and Thermodynamic Stability
journal, June 1997
- Kanai, Hideki; Mizusaki, Junichiro; Tagawa, Hiroaki
- Journal of Solid State Chemistry, Vol. 131, Issue 1
Thermogravimetric Analysis and Defect Models of the Oxygen Nonstoichiometry in La2-xSrxCuO4-y
journal, October 1994
- Opila, Elizabeth J.; Tuller, Harry L.
- Journal of the American Ceramic Society, Vol. 77, Issue 10
Oxygen transport pathways in Ruddlesden–Popper structured oxides revealed via in situ neutron diffraction
journal, January 2015
- Tomkiewicz, Alex C.; Tamimi, Mazin; Huq, Ashfia
- Journal of Materials Chemistry A, Vol. 3, Issue 43
Oxygen nonstoichiometry and defect equilibrium in La2−xSrxNiO4+δ
journal, April 2009
- Nakamura, Takashi; Yashiro, Keiji; Sato, Kazuhisa
- Solid State Ionics, Vol. 180, Issue 4-5
Anionic redox processes for electrochemical devices
journal, January 2016
- Grimaud, A.; Hong, W. T.; Shao-Horn, Y.
- Nature Materials, Vol. 15, Issue 2
Works referencing / citing this record:
An Artificial Optoelectronic Synapse Based on a Photoelectric Memcapacitor
journal, December 2019
- Zhao, Lei; Fan, Zhen; Cheng, Shengliang
- Advanced Electronic Materials, Vol. 6, Issue 2
Electrochemically Induced Phase Changes in La 2 CuO 4 During Cathodic Electrocatalysis
journal, August 2019
- Whittingham, Alexander W. H.; Smith, Rodney D. L.
- ChemElectroChem, Vol. 6, Issue 19
Low Temperature Formation of Ruddlesden-Popper-Type Layered La 2 CoO 4 ±δ Perovskite Monitored via In Situ X-ray Powder Diffraction: Low Temperature Formation of Ruddlesden-Popper-Type Layered La 2 CoO 4 ±δ Perovskite Monitored via In Situ X-ray Powder Diffraction
journal, December 2018
- Ortatatlı, Şeyma; Ternieden, Jan; Weidenthaler, Claudia
- European Journal of Inorganic Chemistry, Vol. 2018, Issue 48
High-Temperature Structural and Electrical Characterization of Reduced Oxygen-Deficient Ruddlesden-Popper Nickelates: High-Temperature Structural and Electrical Characterization of Reduced Oxygen-Deficient Ruddlesden-Popper Nickelates
journal, July 2018
- Kravchenko, Ekaterina; Neagu, Alexandra; Zakharchuk, Kiryl
- European Journal of Inorganic Chemistry, Vol. 2018, Issue 28
Intrinsic Effects of Ruddlesden‐Popper‐Based Bifunctional Catalysts for High‐Temperature Oxygen Reduction and Evolution
journal, June 2019
- Huan, Yu; Chen, Shouxiao; Zeng, Rui
- Advanced Energy Materials, Vol. 9, Issue 29
Material Discovery and Design Principles for Stable, High Activity Perovskite Cathodes for Solid Oxide Fuel Cells
journal, January 2018
- Jacobs, Ryan; Mayeshiba, Tam; Booske, John
- Advanced Energy Materials, Vol. 8, Issue 11
Controlling Oxygen Mobility in Ruddlesden–Popper Oxides
journal, March 2017
- Lee, Dongkyu; Lee, Ho
- Materials, Vol. 10, Issue 4
Strain control of oxygen kinetics in the Ruddlesden-Popper oxide La1.85Sr0.15CuO4
journal, January 2018
- Meyer, Tricia L.; Jacobs, Ryan; Lee, Dongkyu
- Nature Communications, Vol. 9, Issue 1
Controlling the Oxygen Electrocatalysis on Perovskite and Layered Oxide Thin Films for Solid Oxide Fuel Cell Cathodes
journal, March 2019
- Yang, Gene; Jung, Wonsang; Ahn, Sung-Jin
- Applied Sciences, Vol. 9, Issue 5