Oxygen Point Defect Chemistry in Ruddlesden–Popper Oxides (La1-xSrx)2MO4±δ (M = Co, Ni, Cu)

Xie, Wei; Lee, Yueh -Lin; Shao-Horn, Yang; Morgan, Dane

doi:10.1021/acs.jpclett.6b00739

Title: Oxygen Point Defect Chemistry in Ruddlesden–Popper Oxides (La_1-xSr_x)₂MO_4±δ (M = Co, Ni, Cu)

Journal Article · 09 May 2016 · Journal of Physical Chemistry Letters

DOI: https://doi.org/10.1021/acs.jpclett.6b00739 · OSTI ID:1481165

Xie, Wei ^[1]; Lee, Yueh -Lin ^[2]; Shao-Horn, Yang ^[3]; Morgan, Dane ^[1]

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)

Here, stability of oxygen point defects in Ruddlesden–Popper oxides (La_1-xSr_x)₂MO_4±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.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: National Energy Technology Lab. (NETL), Morgantown, WV (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: ACI-1053575; 1148011; FE0009435

OSTI ID:: 1481165

Journal Information:: Journal of Physical Chemistry Letters, Vol. 7, Issue 10; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (34)

Materials for Solid Oxide Fuel Cells ^† Jacobson, Allan J. Chemistry of Materials, Vol. 22, Issue 3 https://doi.org/10.1021/cm902640j	journal	February 2010
Dense ceramic membranes for methane conversion Bouwmeester, Henny J. M. Catalysis Today, Vol. 82, Issue 1-4 https://doi.org/10.1016/S0920-5861(03)00222-0	journal	July 2003
Oxygen diffusion and surface exchange in La2−xSrxNiO4+δ Skinner, S. Solid State Ionics, Vol. 135, Issue 1-4 https://doi.org/10.1016/S0167-2738(00)00388-X	journal	November 2000
Oxygen transport in the LaNiCoO system Munnings, C.; Skinner, S.; Amow, G. Solid State Ionics, Vol. 176, Issue 23-24 https://doi.org/10.1016/j.ssi.2005.06.002	journal	July 2005
Oxygen excess in layered lanthanide nickelates Buttrey, D. J.; Ganguly, P.; Honig, J. M. Journal of Solid State Chemistry, Vol. 74, Issue 2 https://doi.org/10.1016/0022-4596(88)90350-7	journal	June 1988
Structure of the interstitial oxygen defect in La 2 NiO 4 + δ Jorgensen, J. D.; Dabrowski, B.; Pei, Shiyou Physical Review B, Vol. 40, Issue 4 https://doi.org/10.1103/PhysRevB.40.2187	journal	August 1989
Two-phase structural refinement of La2CuO4.032 at 15 K Chaillout, C.; Chenavas, J.; Cheong, S. W. Physica C: Superconductivity, Vol. 170, Issue 1-2 https://doi.org/10.1016/0921-4534(90)90233-5	journal	September 1990
Structure of the superconducting La 2 CuO 4 + δ phases (δ≊0.08,0.12) prepared by electrochemical oxidation Radaelli, P. G.; Jorgensen, J. D.; Schultz, A. J. Physical Review B, Vol. 48, Issue 1 https://doi.org/10.1103/PhysRevB.48.499	journal	July 1993
Additional Oxygen Ordering in "La2NiO4.25" (La8Ni4O17) Demourgues, A.; Weill, F.; Darriet, B. Journal of Solid State Chemistry, Vol. 106, Issue 2 https://doi.org/10.1006/jssc.1993.1292	journal	October 1993
Point Defects of La2CuO4-Based Ceramics, Part I: Oxygen Interstitials Wu, Yue; Ellis, Donald E.; Shen, Li Journal of the American Ceramic Society, Vol. 79, Issue 6 https://doi.org/10.1111/j.1151-2916.1996.tb08770.x	journal	June 1996
Carrier-Controlled Doping Efficiency in La 2 CuO 4 + δ Li, Z. G.; Feng, H. H.; Yang, Z. Y. Physical Review Letters, Vol. 77, Issue 27 https://doi.org/10.1103/PhysRevLett.77.5413	journal	December 1996
Structure, mobility and clustering of interstitial O in La2CuO4+δ in the limit of small δ Cordero, F.; Grandini, C. R.; Cantelli, R. Physica C: Superconductivity, Vol. 305, Issue 3-4 https://doi.org/10.1016/S0921-4534(98)00301-3	journal	September 1998
Anisotropic oxygen diffusion in tetragonal La ₂ NiO _4+δ : molecular dynamics calculations Chroneos, Alexander; Parfitt, David; Kilner, John A. J. Mater. Chem., Vol. 20, Issue 2 https://doi.org/10.1039/B917118E	journal	January 2010
Enhancement of Ionic Transport in Complex Oxides through Soft Lattice Modes and Epitaxial Strain Li, Xinyu; Benedek, Nicole A. Chemistry of Materials, Vol. 27, Issue 7 https://doi.org/10.1021/acs.chemmater.5b00445	journal	March 2015
Electrical Conductivity and Oxygen Exchange Kinetics of La[sub 2]NiO[sub 4+δ] Thin Films Grown by Chemical Vapor Deposition Garcia, Gemma; Burriel, Mónica; Bonanos, Nikolaos Journal of The Electrochemical Society, Vol. 155, Issue 3 https://doi.org/10.1149/1.2829900	journal	January 2008
Ruddlesden-Popper Lnn+1NinO3n+1 nickelates: structure and properties Greenblatt, M. Current Opinion in Solid State and Materials Science, Vol. 2, Issue 2 https://doi.org/10.1016/S1359-0286(97)80062-9	journal	April 1997
Neutron diffraction study on structural and magnetic properties of La ₂ NiO ₄ Rodriguez-Carvajal, J.; Fernandez-Diaz, M. T.; Martinez, J. L. Journal of Physics: Condensed Matter, Vol. 3, Issue 19 https://doi.org/10.1088/0953-8984/3/19/002	journal	May 1991
Oxygen nonstoichiometry and ionic transport in La2Ni(Fe)O4 + δ Tsipis, E. Solid State Ionics, Vol. 179, Issue 1-6 https://doi.org/10.1016/j.ssi.2007.12.026	journal	March 2008
Surface-limited oxygen transport and electrode properties of La₂Ni_0.8Cu_0.2O_4+δ Kharton, V. V.; Tsipis, E. V.; Yaremchenko, A. A. Solid State Ionics, Vol. 166, Issue 3-4, p. 327-337 https://doi.org/10.1016/j.ssi.2003.11.020	journal	January 2004
Stability and oxygen transport properties of Pr₂NiO_4+δ ceramics Kovalevsky, A. V.; Kharton, V. V.; Yaremchenko, A. A. Journal of the European Ceramic Society, Vol. 27, Issue 13-15, p. 4269-4272 https://doi.org/10.1016/j.jeurceramsoc.2007.02.136	journal	January 2007
The determining factor for interstitial oxygen formation in Ruddlesden–Popper type La ₂ NiO ₄ -based oxides Nakamura, Takashi; Oike, Ryo; Ling, Yihan Physical Chemistry Chemical Physics, Vol. 18, Issue 3 https://doi.org/10.1039/C5CP05993C	journal	January 2016
Kinetics of Oxygen Surface Exchange on Epitaxial Ruddlesden–Popper Phases and Correlations to First-Principles Descriptors Lee, Yueh-Lin; Lee, Dongkyu; Wang, Xiao Renshaw The Journal of Physical Chemistry Letters, Vol. 7, Issue 2 https://doi.org/10.1021/acs.jpclett.5b02423	journal	January 2016
Prediction of solid oxide fuel cell cathode activity with first-principles descriptors Lee, Yueh-Lin; Kleis, Jesper; Rossmeisl, Jan Energy & Environmental Science, Vol. 4, Issue 10 https://doi.org/10.1039/c1ee02032c	journal	January 2011
Energetics of La2-xSrxCoO4-y (0.5 < x < 1.5) Prasanna, T. R. S.; Navrotsky, A. Journal of Solid State Chemistry, Vol. 112, Issue 1 https://doi.org/10.1006/jssc.1994.1286	journal	September 1994
The Energetics of La2-xAxNiO4-y (A = Ba, Sr) DiCarlo, Joseph; Mehta, Apurva; Banschick, David Journal of Solid State Chemistry, Vol. 103, Issue 1 https://doi.org/10.1006/jssc.1993.1091	journal	March 1993
Energetics of La2−xSrxCuO4−y solid solutions (0.0 ≤ x ≤ 1.0) Bularzik, Joseph; Navrotsky, Alexandra; DiCarlo, Joseph Journal of Solid State Chemistry, Vol. 93, Issue 2 https://doi.org/10.1016/0022-4596(91)90315-9	journal	August 1991
Valence control, reactivity of oxygen, and catalytic activity of lanthanum strontium cobalt oxide (La2-xSrxCoO4) Nitadori, Taihei; Muramatsu, Motohiko; Misono, Makoto Chemistry of Materials, Vol. 1, Issue 2 https://doi.org/10.1021/cm00002a010	journal	March 1989
Crystal chemistry and physical properties of La2−xSrxNiO4 (0 ≤ x ≤ 1.6) Takeda, Y.; Kanno, R.; Sakano, M. Materials Research Bulletin, Vol. 25, Issue 3 https://doi.org/10.1016/0025-5408(90)90100-G	journal	March 1990
Defect Chemistry of La2−xSrxCuO4−δ: Oxygen Nonstoichiometry and Thermodynamic Stability Kanai, Hideki; Mizusaki, Junichiro; Tagawa, Hiroaki Journal of Solid State Chemistry, Vol. 131, Issue 1 https://doi.org/10.1006/jssc.1997.7377	journal	June 1997
Thermogravimetric Analysis and Defect Models of the Oxygen Nonstoichiometry in La2-xSrxCuO4-y Opila, Elizabeth J.; Tuller, Harry L. Journal of the American Ceramic Society, Vol. 77, Issue 10 https://doi.org/10.1111/j.1151-2916.1994.tb04668.x	journal	October 1994
Ab initio energetics of La B O 3 ( 001 ) ( B = Mn , Fe, Co, and Ni) for solid oxide fuel cell cathodes Lee, Yueh-Lin; Kleis, Jesper; Rossmeisl, Jan Physical Review B, Vol. 80, Issue 22 https://doi.org/10.1103/PhysRevB.80.224101	journal	December 2009
Oxygen transport pathways in Ruddlesden–Popper structured oxides revealed via in situ neutron diffraction Tomkiewicz, Alex C.; Tamimi, Mazin; Huq, Ashfia Journal of Materials Chemistry A, Vol. 3, Issue 43 https://doi.org/10.1039/C5TA04193G	journal	January 2015
Oxygen nonstoichiometry and defect equilibrium in La2−xSrxNiO4+δ Nakamura, Takashi; Yashiro, Keiji; Sato, Kazuhisa Solid State Ionics, Vol. 180, Issue 4-5 https://doi.org/10.1016/j.ssi.2009.01.013	journal	April 2009
Anionic redox processes for electrochemical devices Grimaud, A.; Hong, W. T.; Shao-Horn, Y. Nature Materials, Vol. 15, Issue 2 https://doi.org/10.1038/nmat4551	journal	January 2016

Cited By (9)

An Artificial Optoelectronic Synapse Based on a Photoelectric Memcapacitor Zhao, Lei; Fan, Zhen; Cheng, Shengliang Advanced Electronic Materials, Vol. 6, Issue 2 https://doi.org/10.1002/aelm.201900858	journal	December 2019
Electrochemically Induced Phase Changes in La ₂ CuO ₄ During Cathodic Electrocatalysis Whittingham, Alexander W. H.; Smith, Rodney D. L. ChemElectroChem, Vol. 6, Issue 19 https://doi.org/10.1002/celc.201901412	journal	August 2019
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 Ortatatlı, Şeyma; Ternieden, Jan; Weidenthaler, Claudia European Journal of Inorganic Chemistry, Vol. 2018, Issue 48 https://doi.org/10.1002/ejic.201801162	journal	December 2018
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 Kravchenko, Ekaterina; Neagu, Alexandra; Zakharchuk, Kiryl European Journal of Inorganic Chemistry, Vol. 2018, Issue 28 https://doi.org/10.1002/ejic.201800091	journal	July 2018
Intrinsic Effects of Ruddlesden‐Popper‐Based Bifunctional Catalysts for High‐Temperature Oxygen Reduction and Evolution Huan, Yu; Chen, Shouxiao; Zeng, Rui Advanced Energy Materials, Vol. 9, Issue 29 https://doi.org/10.1002/aenm.201901573	journal	June 2019
Material Discovery and Design Principles for Stable, High Activity Perovskite Cathodes for Solid Oxide Fuel Cells Jacobs, Ryan; Mayeshiba, Tam; Booske, John Advanced Energy Materials, Vol. 8, Issue 11 https://doi.org/10.1002/aenm.201702708	journal	January 2018
Controlling Oxygen Mobility in Ruddlesden–Popper Oxides Lee, Dongkyu; Lee, Ho Materials, Vol. 10, Issue 4 https://doi.org/10.3390/ma10040368	journal	March 2017
Strain control of oxygen kinetics in the Ruddlesden-Popper oxide La1.85Sr0.15CuO4 Meyer, Tricia L.; Jacobs, Ryan; Lee, Dongkyu Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-017-02568-z	journal	January 2018
Controlling the Oxygen Electrocatalysis on Perovskite and Layered Oxide Thin Films for Solid Oxide Fuel Cell Cathodes Yang, Gene; Jung, Wonsang; Ahn, Sung-Jin Applied Sciences, Vol. 9, Issue 5 https://doi.org/10.3390/app9051030	journal	March 2019

Similar Records

Exceptional electrocatalytic oxygen evolution via tunable charge transfer interactions in La_0.5Sr_1.5Ni_1–xFe_xO_4±δ Ruddlesden-Popper oxides

Journal Article · 2018 · Nature Communications · OSTI ID:1543747

Forslund, Robin P.; Hardin, William G.; Rong, Xi; +8 more

Strain control of oxygen kinetics in the Ruddlesden-Popper oxide La_1.85Sr_0.15CuO₄

Journal Article · 2018 · Nature Communications · OSTI ID:1422606

Meyer, Tricia L.; Jacobs, Ryan; Lee, Dongkyu; +6 more

Kinetics of oxygen surface exchange on epitaxial Ruddlesden–Popper phases and correlations to first-principles descriptors

Journal Article · 2015 · Journal of Physical Chemistry Letters · OSTI ID:1247947

Lee, Yueh -Lin; Wang, Xiao Renshaw; Lee, Ho Nyung; +3 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: Oxygen Point Defect Chemistry in Ruddlesden–Popper Oxides (La1-xSrx)2MO4±δ (M = Co, Ni, Cu)

Citation Formats

References (34)

Cited By (9)

Similar Records

Related Subjects

Title: Oxygen Point Defect Chemistry in Ruddlesden–Popper Oxides (La_1-xSr_x)₂MO_4±δ (M = Co, Ni, Cu)