Competing strain effects in reactivity of LaCoO3 with oxygen
Abstract
Planar strain effects on oxygen-vacancy formation and oxygen adsorption on are shown to manifest through competing mechanisms. Through first-principles calculations, we postulate that these unit processes are facilitated by elastic stretching. However, spin-state transitions and Co-O bond exchange hinder these processes by trapping the lattice oxygen with increasing tensile strain. A transition from chemisorption to physisorption of the oxygen molecule is identified at high strains. Insights on charge-density profiles, density of electronic states, and stress thresholds suggest the possibility of tuning strain-mediated reactivity in and related perovskite oxides.
- Authors:
-
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- Publication Date:
- Research Org.:
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1505715
- Grant/Contract Number:
- SC0002633
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 82; Journal Issue: 11; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Kushima, Akihiro, Yip, Sidney, and Yildiz, Bilge. Competing strain effects in reactivity of LaCoO3 with oxygen. United States: N. p., 2010.
Web. doi:10.1103/physrevb.82.115435.
Kushima, Akihiro, Yip, Sidney, & Yildiz, Bilge. Competing strain effects in reactivity of LaCoO3 with oxygen. United States. https://doi.org/10.1103/physrevb.82.115435
Kushima, Akihiro, Yip, Sidney, and Yildiz, Bilge. Fri .
"Competing strain effects in reactivity of LaCoO3 with oxygen". United States. https://doi.org/10.1103/physrevb.82.115435. https://www.osti.gov/servlets/purl/1505715.
@article{osti_1505715,
title = {Competing strain effects in reactivity of LaCoO3 with oxygen},
author = {Kushima, Akihiro and Yip, Sidney and Yildiz, Bilge},
abstractNote = {Planar strain effects on oxygen-vacancy formation and oxygen adsorption on LaCoO3 are shown to manifest through competing mechanisms. Through first-principles calculations, we postulate that these unit processes are facilitated by elastic stretching. However, spin-state transitions and Co-O bond exchange hinder these processes by trapping the lattice oxygen with increasing tensile strain. A transition from chemisorption to physisorption of the oxygen molecule is identified at high strains. Insights on charge-density profiles, density of electronic states, and stress thresholds suggest the possibility of tuning strain-mediated reactivity in LaCoO3 and related perovskite oxides.},
doi = {10.1103/physrevb.82.115435},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 11,
volume = 82,
place = {United States},
year = {Fri Sep 17 00:00:00 EDT 2010},
month = {Fri Sep 17 00:00:00 EDT 2010}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 114 works
Citation information provided by
Web of Science
Web of Science
Figures / Tables:
FIG. 1: (Color online) Simulation models of the LaCoO3 (a) bulk, and (b) surface calculations. Large gray, light blue, and small red large dark, light, and small dark in print spheres indicate La, Co, and O atoms, respectively. Solid lines in the figure indicate the simulation cell.
All figures and tables
(9 total)
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:
Oxygen ion diffusivity in strained yttria stabilized zirconia: where is the fastest strain?
journal, January 2010
- Kushima, Akihiro; Yildiz, Bilge
- Journal of Materials Chemistry, Vol. 20, Issue 23
Enhancement of oxygen exchange at the hetero interface of (La,Sr)CoO3/(La,Sr)2CoO4 in composite ceramics
journal, February 2008
- Sase, M.
- Solid State Ionics, Vol. 178, Issue 35-36
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Structural Parameters of LaCoO 3 near the Spin State Transition
journal, November 2001
- Xu, Sheng; Moritomo, Yutaka; Mori, Kazuhiro
- Journal of the Physical Society of Japan, Vol. 70, Issue 11
Atomic-Scale Evidence for an Enhanced Catalytic Reactivity of Stretched Surfaces
journal, June 2003
- Wintterlin, Joost; Zambelli, Tomaso; Trost, J.
- Angewandte Chemie International Edition, Vol. 42, Issue 25
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
Mesoscopic fast ion conduction in nanometre-scale planar heterostructures
journal, December 2000
- Sata, N.; Eberman, K.; Eberl, K.
- Nature, Vol. 408, Issue 6815
Interplay between External Strain and Oxygen Vacancies on a Rutile Surface
journal, September 2008
- Shu, Da-Jun; Ge, Shu-Ting; Wang, Mu
- Physical Review Letters, Vol. 101, Issue 11
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
A model system for strain effects: epitaxial magnetic films on a piezoelectric substrate
journal, September 2009
- Dörr, K.; Bilani-Zeneli, O.; Herklotz, A.
- The European Physical Journal B, Vol. 71, Issue 3
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Localized to Itinerant Electronic Transitions in Transition-Metal Oxides with the Perovskite Structure
journal, October 1998
- Goodenough, J. B.; Zhou, J. -S.
- Chemistry of Materials, Vol. 10, Issue 10
Strain-induced formation of arrays of catalytically active sites at the metal–oxide interface
journal, April 2004
- Castellarin-Cudia, C.; Surnev, S.; Schneider, G.
- Surface Science, Vol. 554, Issue 2-3
Optimization of ionic conductivity in doped ceria
journal, February 2006
- Andersson, D. A.; Simak, S. I.; Skorodumova, N. V.
- Proceedings of the National Academy of Sciences, Vol. 103, Issue 10
Factors Governing Oxygen Reduction in Solid Oxide Fuel Cell Cathodes †
journal, October 2004
- Adler, Stuart B.
- Chemical Reviews, Vol. 104, Issue 10
Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991
- Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
- Physical Review B, Vol. 44, Issue 3, p. 943-954
Pressure-Induced Magnetic Transition in Manganite ( )
journal, June 2009
- Ding, Yang; Haskel, Daniel; Tseng, Yuan-Chieh
- Physical Review Letters, Vol. 102, Issue 23
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992
- Perdew, John P.; Chevary, J. A.; Vosko, S. H.
- Physical Review B, Vol. 46, Issue 11
Colossal Ionic Conductivity at Interfaces of Epitaxial ZrO2:Y2O3/SrTiO3 Heterostructures
journal, August 2008
- Garcia-Barriocanal, J.; Rivera-Calzada, A.; Varela, M.
- Science, Vol. 321, Issue 5889
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997
- Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I.
- Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808
Tuning the magnetic properties of thin films by epitaxial strain
journal, January 2008
- Fuchs, D.; Arac, E.; Pinta, C.
- Physical Review B, Vol. 77, Issue 1
Materials for Solid Oxide Fuel Cells †
journal, February 2010
- Jacobson, Allan J.
- Chemistry of Materials, Vol. 22, Issue 3
Adsorption of atomic and molecular oxygen on the LaMnO3(001) surface: ab initio supercell calculations and thermodynamics
journal, January 2008
- Kotomin, Eugene A.; Mastrikov, Yuri A.; Heifets, Eugene
- Physical Chemistry Chemical Physics, Vol. 10, Issue 31
Impact of stress on oxygen vacancy ordering in epitaxial (La0.5Sr0.5)CoO3−∂ thin films
journal, May 2003
- Klenov, Dmitri O.; Donner, Wolfgang; Foran, Brendan
- Applied Physics Letters, Vol. 82, Issue 20
Origin of Colossal Ionic Conductivity in Oxide Multilayers: Interface Induced Sublattice Disorder
journal, March 2010
- Pennycook, Timothy J.; Beck, Matthew J.; Varga, Kalman
- Physical Review Letters, Vol. 104, Issue 11
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Defect chemistry and surface properties of LaCoO3
journal, January 2000
- Read, Mark S. D.; Saiful Islam, M.; Watson, Graeme W.
- Journal of Materials Chemistry, Vol. 10, Issue 10
Oxidation energies of transition metal oxides within the framework
journal, May 2006
- Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand
- Physical Review B, Vol. 73, Issue 19
Structural effects on the spin-state transition in epitaxially strained films
journal, February 2009
- Rondinelli, James M.; Spaldin, Nicola A.
- Physical Review B, Vol. 79, Issue 5
First-principles study for low-spin with a structurally consistent Hubbard
journal, March 2009
- Hsu, Han; Umemoto, Koichiro; Cococcioni, Matteo
- Physical Review B, Vol. 79, Issue 12
Structural phenomena associated with the spin-state transition in
journal, September 2002
- Radaelli, P. G.; Cheong, S. -W.
- Physical Review B, Vol. 66, Issue 9
Atomic Oxygen Adsorption on Au(111) Surfaces with Defects
journal, January 2009
- Baker, Thomas A.; Friend, Cynthia M.; Kaxiras, Efthimios
- The Journal of Physical Chemistry C, Vol. 113, Issue 8
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1
Works referencing / citing this record:
Strain Control of Oxygen Vacancies in Epitaxial Strontium Cobaltite Films
journal, January 2016
- Petrie, Jonathan R.; Mitra, Chandrima; Jeen, Hyoungjeen
- Advanced Functional Materials, Vol. 26, Issue 10
Enhancing Electrocatalytic Water Splitting by Strain Engineering
journal, February 2019
- You, Bo; Tang, Michael T.; Tsai, Charlie
- Advanced Materials, Vol. 31, Issue 17
Interfacial Lattice‐Strain‐Driven Generation of Oxygen Vacancies in an Aerobic‐Annealed TiO 2 (B) Electrode
journal, November 2019
- Zhang, Wei; Cai, Lingfeng; Cao, Shengkai
- Advanced Materials, Vol. 31, Issue 52
Nanostructured Materials and Interfaces for Advanced Ionic Electronic Conducting Oxides
journal, May 2019
- Acosta, Matias; Baiutti, Federico; Tarancón, Albert
- Advanced Materials Interfaces, Vol. 6, Issue 15
Chemomechanics of ionically conductive ceramics for electrical energy conversion and storage
journal, January 2014
- Swallow, J. G.; Woodford, W. H.; Chen, Y.
- Journal of Electroceramics, Vol. 32, Issue 1
Atomic Layer Deposition for Surface Engineering of Solid Oxide Fuel Cell Electrodes
journal, March 2019
- Shim, Joon Hyung; Han, Gwon Deok; Choi, Hyung Jong
- International Journal of Precision Engineering and Manufacturing-Green Technology, Vol. 6, Issue 3
Equilibrium oxygen storage capacity of ultrathin CeO2-δ depends non-monotonically on large biaxial strain
journal, May 2017
- Balaji Gopal, Chirranjeevi; García-Melchor, Max; Lee, Sang Chul
- Nature Communications, Vol. 8, Issue 1
Valence-state reflectometry of complex oxide heterointerfaces
journal, September 2016
- Hamann-Borrero, Jorge E.; Macke, Sebastian; Choi, Woo Seok
- npj Quantum Materials, Vol. 1, Issue 1
Activating cobalt(II) oxide nanorods for efficient electrocatalysis by strain engineering
journal, November 2017
- Ling, Tao; Yan, Dong-Yang; Wang, Hui
- Nature Communications, Vol. 8, Issue 1
Oxygen diffusion in solid oxide fuel cell cathode and electrolyte materials: mechanistic insights from atomistic simulations
journal, January 2011
- Chroneos, Alexander; Yildiz, Bilge; Tarancón, Albert
- Energy & Environmental Science, Vol. 4, Issue 8
Mechanism for enhanced oxygen reduction kinetics at the (La,Sr)CoO3−δ/(La,Sr)2CoO4+δ hetero-interface
journal, January 2012
- Han, Jeong Woo; Yildiz, Bilge
- Energy & Environmental Science, Vol. 5, Issue 9
Quantifying the origin of inter-adsorbate interactions on reactive surfaces for catalyst screening and design
journal, January 2015
- Krishnamoorthy, Aravind; Yildiz, Bilge
- Physical Chemistry Chemical Physics, Vol. 17, Issue 34
Structural, electronic, and magnetic properties of bulk and epitaxial through diffusion Monte Carlo
journal, December 2019
- Saritas, Kayahan; Krogel, Jaron T.; Okamoto, Satoshi
- Physical Review Materials, Vol. 3, Issue 12
“Stretching” the energy landscape of oxides—Effects on electrocatalysis and diffusion
journal, February 2014
- Yildiz, Bilge
- MRS Bulletin, Vol. 39, Issue 2
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
Nanostructured Materials and Interfaces for Advanced Ionic Electronic Conducting Oxides
text, January 2019
- Acosta, Matias; Baiutti, F.; Tarancón, A.
- Apollo - University of Cambridge Repository
Strain-controlled oxygen vacancy formation and ordering in CaMnO₃
text, January 2013
- Spaldin, Nicola A.; Grande, Tor; Selbach, Sverre M.
- American Physical Society
Strain Control of Oxygen Vacancies in Epitaxial Strontium Cobaltite Films
text, January 2016
- Petrie, Jonathan R.; Mitra, Chandrima; Jeen, Hyoungjeen
- arXiv
Figures / Tables found in this record:
Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.