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Title: Competing strain effects in reactivity of LaCoO3 with oxygen

Abstract

Planar strain effects on oxygen-vacancy formation and oxygen adsorption on LaCoO 3 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 LaCoO 3 and related perovskite oxides.

Authors:
 [1];  [1];  [1]
  1. 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) (SC-22)
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. doi:10.1103/physrevb.82.115435.
Kushima, Akihiro, Yip, Sidney, and Yildiz, Bilge. Fri . "Competing strain effects in reactivity of LaCoO3 with oxygen". United States. doi: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 = {2010},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 90 works
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Figures / Tables:

FIG. 1 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.

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    Works referencing / citing this record:

    Atomic Layer Deposition for Surface Engineering of Solid Oxide Fuel Cell Electrodes
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