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Title: Ab initio DFT+U analysis of oxygen transport in LaCoO 3 : the effect of Co 3+ magnetic states

Abstract

Increased low spin Co 3+content in LaCoO 3leads to higher oxygen diffusivity by promoting larger oxygen vacancy concentrations.

Authors:
 [1];  [2];  [2];  [3];  [4]
  1. Department of Chemical and Biological Engineering; Princeton University; Princeton, USA
  2. Department of Chemical Sciences; University of Naples Federico II; Naples 80126, Italy
  3. Department of Mechanical and Aerospace Engineering; Princeton University; Princeton, USA
  4. Department of Mechanical and Aerospace Engineering; Princeton University; Princeton, USA; Program in Applied and Computational Mathematics; Andlinger Center for Energy and the Environment
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Heterogeneous Functional Materials Center (HeteroFoaM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1383844
DOE Contract Number:  
SC0001061
Resource Type:
Journal Article
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Volume: 2; Journal Issue: 21; Related Information: HeteroFoaM partners with University of South Carolina (lead); University of California, Santa Barbara; University of Connecticut; Georgia Institute of Technology; Princeton University; Rochester Institute of Technology; Savannah River National Laboratory; University of South Carolina; University of Utah; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
catalysis (heterogeneous), energy storage (including batteries and capacitors), hydrogen and fuel cells, mechanical behavior, charge transport, membrane, carbon sequestration, materials and chemistry by design, synthesis (novel materials), synthesis (self-assembly), synthesis (scalable processing)

Citation Formats

Ritzmann, Andrew M., Pavone, Michele, Muñoz-García, Ana B., Keith, John A., and Carter, Emily A. Ab initio DFT+U analysis of oxygen transport in LaCoO 3 : the effect of Co 3+ magnetic states. United States: N. p., 2014. Web. doi:10.1039/c4ta00801d.
Ritzmann, Andrew M., Pavone, Michele, Muñoz-García, Ana B., Keith, John A., & Carter, Emily A. Ab initio DFT+U analysis of oxygen transport in LaCoO 3 : the effect of Co 3+ magnetic states. United States. doi:10.1039/c4ta00801d.
Ritzmann, Andrew M., Pavone, Michele, Muñoz-García, Ana B., Keith, John A., and Carter, Emily A. Wed . "Ab initio DFT+U analysis of oxygen transport in LaCoO 3 : the effect of Co 3+ magnetic states". United States. doi:10.1039/c4ta00801d.
@article{osti_1383844,
title = {Ab initio DFT+U analysis of oxygen transport in LaCoO 3 : the effect of Co 3+ magnetic states},
author = {Ritzmann, Andrew M. and Pavone, Michele and Muñoz-García, Ana B. and Keith, John A. and Carter, Emily A.},
abstractNote = {Increased low spin Co3+content in LaCoO3leads to higher oxygen diffusivity by promoting larger oxygen vacancy concentrations.},
doi = {10.1039/c4ta00801d},
journal = {Journal of Materials Chemistry. A},
issn = {2050-7488},
number = 21,
volume = 2,
place = {United States},
year = {2014},
month = {1}
}

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