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  First-Principles Insight into the Effects of Intrinsic Oxygen Defects on Proton Conduction in Ruddlesden-Popper Oxides

Li, L., Zhou, J., Hu, Z., Choi, S., Kim, G., Wang, J.-Q., et al. (2021). First-Principles Insight into the Effects of Intrinsic Oxygen Defects on Proton Conduction in Ruddlesden-Popper Oxides. The Journal of Physical Chemistry Letters, 12(47), 11503-11510. doi:10.1021/acs.jpclett.1c02749.

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 Creators:
Li, Lili1, Author
Zhou, Jing1, Author
Hu, Zhiwei2, Author              
Choi, Sihyuk1, Author
Kim, Guntae1, Author
Wang, Jian-Qiang1, Author
Zhang, Linjuan1, Author
Affiliations:
1External Organizations, ou_persistent22              
2Zhiwei Hu, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863461              

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Free keywords: Defect engineering; Oxygen vacancies, Cell-be; Cell/B.E; Cell/BE; Electrode material; First principles; Oxygen defect; Proton conduction; Proton transport; Ruddlesden-Popper; Transition state, Electronic properties
 Abstract: Understanding proton transport in Ruddlesden-Popper (RP) oxides, as attractive electrode materials for protonic ceramic fuel cells, is challenging because of the complexity of intrinsic oxygen defects in first-series RP oxides (A2BO4). We investigated the processes of intrinsic oxygen defects in proton transportation, such as formation of defects, incorporation of dissociative water into the defective lattice, transfer of a proton along the oxygen sites, and electronic properties of the transition state (TS) in A2BO4. The coexistence of oxygen vacancies (VO) and interstitial oxygen (Oi), VO+Oi defect pair, presents advantageous hydration energies and lattice distortions efficiently accelerating proton transport in the lattice. Moreover, the inherent driving force for proton transport is related to the O 2p band level by O-H···O bond interactions in the TS. Our findings elucidate the fundamental mechanism of proton conduction affected by intrinsic oxygen defects, which will motivate the community to focus more on defect engineering to enhance performance. © 2021 American Chemical Society.

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Language(s): eng - English
 Dates: 2021-11-192021-11-19
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1021/acs.jpclett.1c02749
BibTex Citekey: Li202111503
 Degree: -

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Title: The Journal of Physical Chemistry Letters
  Abbreviation : J. Phys. Chem. Lett.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 12 (47) Sequence Number: - Start / End Page: 11503 - 11510 Identifier: ISSN: 1948-7185
CoNE: https://pure.mpg.de/cone/journals/resource/1948-7185