Kinetics of Oxygen Surface Exchange on Epitaxial Ruddlesden–Popper Phases and Correlations to First-Principles Descriptors
Through alignment of theoretical modeling with experimental measurements of oxygen surface exchange kinetics on (001)-oriented La[subscript 2–x]Sr[subscript x]MO[subscript 4+δ] (M = Co, Ni, Cu) thin films, we demonstrate here the capability of the theoretical bulk O 2p-band centers to correlate with...
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| Format: | Article |
| Language: | en_US |
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American Chemical Society (ACS)
2017
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| Online Access: | http://hdl.handle.net/1721.1/110615 https://orcid.org/0000-0003-2477-6412 https://orcid.org/0000-0002-5503-9899 |
| _version_ | 1826199301895749632 |
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| author | Lee, Ho Nyung Lee, Yueh Lin Lee, Dongkyu Wang, Xiao Morgan, Dane Shao-Horn, Yang |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Lee, Ho Nyung Lee, Yueh Lin Lee, Dongkyu Wang, Xiao Morgan, Dane Shao-Horn, Yang |
| author_sort | Lee, Ho Nyung |
| collection | MIT |
| description | Through alignment of theoretical modeling with experimental measurements of oxygen surface exchange kinetics on (001)-oriented La[subscript 2–x]Sr[subscript x]MO[subscript 4+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 (RP[subscript 214]) (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 RP[subscript 214] 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. We propose that the opposite slopes of the bulk O 2p-band center correlations between the RP[subscript 214] and the perovskite materials are due to the intrinsic mechanistic differences of their oxygen surface exchange kinetics and bulk anionic transport. |
| first_indexed | 2024-09-23T11:17:35Z |
| format | Article |
| id | mit-1721.1/110615 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T11:17:35Z |
| publishDate | 2017 |
| publisher | American Chemical Society (ACS) |
| record_format | dspace |
| spelling | mit-1721.1/1106152022-09-27T18:31:27Z Kinetics of Oxygen Surface Exchange on Epitaxial Ruddlesden–Popper Phases and Correlations to First-Principles Descriptors Lee, Ho Nyung Lee, Yueh Lin Lee, Dongkyu Wang, Xiao Morgan, Dane Shao-Horn, Yang Massachusetts Institute of Technology. Department of Materials Science and Engineering Massachusetts Institute of Technology. Department of Mechanical Engineering Massachusetts Institute of Technology. Electrochemical Energy Laboratory Massachusetts Institute of Technology. Research Laboratory of Electronics Shao-Horn, Yang Lee, Yueh Lin Lee, Dongkyu Wang, Xiao Morgan, Dane Shao-Horn, Yang Through alignment of theoretical modeling with experimental measurements of oxygen surface exchange kinetics on (001)-oriented La[subscript 2–x]Sr[subscript x]MO[subscript 4+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 (RP[subscript 214]) (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 RP[subscript 214] 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. We propose that the opposite slopes of the bulk O 2p-band center correlations between the RP[subscript 214] and the perovskite materials are due to the intrinsic mechanistic differences of their oxygen surface exchange kinetics and bulk anionic transport. United States. Department of Energy. Solid State Energy Conversion Allianc (Core Technology Program Funding Opportunity Number DEFE0009435) Skoltech-MIT Center for Electrochemical Energy Oak Ridge National Laboratory. Scientific User Facilities Division United States. Department of Energy. Office of Basic Energy Science. Division of Materials Sciences and Engineering National Energy Research Scientific Computing Center (U.S.) (grant number CNMS2013-292) 2017-07-11T13:12:49Z 2017-07-11T13:12:49Z 2015-12 Article http://purl.org/eprint/type/JournalArticle 1948-7185 http://hdl.handle.net/1721.1/110615 Lee, Yueh-Lin, Dongkyu Lee, Xiao Renshaw Wang, Ho Nyung Lee, Dane Morgan, and Yang Shao-Horn. “Kinetics of Oxygen Surface Exchange on Epitaxial Ruddlesden–Popper Phases and Correlations to First-Principles Descriptors.” The Journal of Physical Chemistry Letters 7, no. 2 (January 21, 2016): 244–249. https://orcid.org/0000-0003-2477-6412 https://orcid.org/0000-0002-5503-9899 en_US http://dx.doi.org/10.1021/acs.jpclett.5b02423 The Journal of Physical Chemistry Letters Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Chemical Society (ACS) Prof. Shao-Horn via Angie Locknar |
| spellingShingle | Lee, Ho Nyung Lee, Yueh Lin Lee, Dongkyu Wang, Xiao Morgan, Dane Shao-Horn, Yang Kinetics of Oxygen Surface Exchange on Epitaxial Ruddlesden–Popper Phases and Correlations to First-Principles Descriptors |
| title | Kinetics of Oxygen Surface Exchange on Epitaxial Ruddlesden–Popper Phases and Correlations to First-Principles Descriptors |
| title_full | Kinetics of Oxygen Surface Exchange on Epitaxial Ruddlesden–Popper Phases and Correlations to First-Principles Descriptors |
| title_fullStr | Kinetics of Oxygen Surface Exchange on Epitaxial Ruddlesden–Popper Phases and Correlations to First-Principles Descriptors |
| title_full_unstemmed | Kinetics of Oxygen Surface Exchange on Epitaxial Ruddlesden–Popper Phases and Correlations to First-Principles Descriptors |
| title_short | Kinetics of Oxygen Surface Exchange on Epitaxial Ruddlesden–Popper Phases and Correlations to First-Principles Descriptors |
| title_sort | kinetics of oxygen surface exchange on epitaxial ruddlesden popper phases and correlations to first principles descriptors |
| url | http://hdl.handle.net/1721.1/110615 https://orcid.org/0000-0003-2477-6412 https://orcid.org/0000-0002-5503-9899 |
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