Kinetics of oxygen surface exchange on epitaxial Ruddlesden–Popper phases and correlations to first-principles descriptors
Abstract
Through alignment of theoretical modeling with experimental measurements of oxygen surface-exchange kinetics on (001)-oriented La2–xSrxMO4+δ (M = Co, Ni, Cu) thin films, we demonstrate here the capability of the theoretical bulk O 2p-band centers to correlate with oxygen surface-exchange kinetics of the Ruddlesden–Popper oxide (RP214) (001)-oriented thin films. In addition, we demonstrate that the bulk O 2p-band centers can also correlate with the experimental activation energies for bulk oxygen transport and oxygen surface exchange of both the RP214 and the perovskite polycrystalline materials reported in the literature, indicating the effectiveness of the bulk O 2p-band centers in describing the associated energetics and kinetics. Here, we propose that the opposite slopes of the bulk O 2p-band center correlations between the RP214 and the perovskite materials are due to the intrinsic mechanistic differences of their oxygen surface-exchange kinetics bulk anionic transport.
- Authors:
-
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Univ. of Wisconsin-Madison, Madison, WI (United States)
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1247947
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry Letters
- Additional Journal Information:
- Journal Volume: 7; Journal Issue: 2; 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
Lee, Yueh -Lin, Wang, Xiao Renshaw, Lee, Ho Nyung, Morgan, Dane, Shao-Horn, Yang, and Lee, Dongkyu. Kinetics of oxygen surface exchange on epitaxial Ruddlesden–Popper phases and correlations to first-principles descriptors. United States: N. p., 2015.
Web. doi:10.1021/acs.jpclett.5b02423.
Lee, Yueh -Lin, Wang, Xiao Renshaw, Lee, Ho Nyung, Morgan, Dane, Shao-Horn, Yang, & Lee, Dongkyu. Kinetics of oxygen surface exchange on epitaxial Ruddlesden–Popper phases and correlations to first-principles descriptors. United States. https://doi.org/10.1021/acs.jpclett.5b02423
Lee, Yueh -Lin, Wang, Xiao Renshaw, Lee, Ho Nyung, Morgan, Dane, Shao-Horn, Yang, and Lee, Dongkyu. Thu .
"Kinetics of oxygen surface exchange on epitaxial Ruddlesden–Popper phases and correlations to first-principles descriptors". United States. https://doi.org/10.1021/acs.jpclett.5b02423. https://www.osti.gov/servlets/purl/1247947.
@article{osti_1247947,
title = {Kinetics of oxygen surface exchange on epitaxial Ruddlesden–Popper phases and correlations to first-principles descriptors},
author = {Lee, Yueh -Lin and Wang, Xiao Renshaw and Lee, Ho Nyung and Morgan, Dane and Shao-Horn, Yang and Lee, Dongkyu},
abstractNote = {Through alignment of theoretical modeling with experimental measurements of oxygen surface-exchange kinetics on (001)-oriented La2–xSrxMO4+δ (M = Co, Ni, Cu) thin films, we demonstrate here the capability of the theoretical bulk O 2p-band centers to correlate with oxygen surface-exchange kinetics of the Ruddlesden–Popper oxide (RP214) (001)-oriented thin films. In addition, we demonstrate that the bulk O 2p-band centers can also correlate with the experimental activation energies for bulk oxygen transport and oxygen surface exchange of both the RP214 and the perovskite polycrystalline materials reported in the literature, indicating the effectiveness of the bulk O 2p-band centers in describing the associated energetics and kinetics. Here, we propose that the opposite slopes of the bulk O 2p-band center correlations between the RP214 and the perovskite materials are due to the intrinsic mechanistic differences of their oxygen surface-exchange kinetics bulk anionic transport.},
doi = {10.1021/acs.jpclett.5b02423},
journal = {Journal of Physical Chemistry Letters},
number = 2,
volume = 7,
place = {United States},
year = {Thu Dec 17 00:00:00 EST 2015},
month = {Thu Dec 17 00:00:00 EST 2015}
}
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