Oxygen incorporation reaction into mixed conducting perovskites: A mechanistic analysis for (La,Sr)MnO3 based on DFT calculations

Rotraut Merkle; Yuri A. Mastrikov; Eugene Heifets; Eugene A. Kotomin; Maija Kukla; Joachim Maier

doi:10.1149/1.3205836

Oxygen incorporation reaction into mixed conducting perovskites: A mechanistic analysis for (La,Sr)MnO₃ based on DFT calculations

Rotraut Merkle^*
, Yuri A. Mastrikov
, Eugene Heifets
, Eugene A. Kotomin
, Maija Kukla
, Joachim Maier

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

Max Planck Institute for Solid State Research
University of Maryland, College Park
University of Latvia

Research output: Chapter in Book/Report/Conference proceeding › Conference paper › Research › peer-review

9 Citations (Scopus)

Abstract

Based on DFT calculations of intermediates and transition states, several hypothetical mechanisms for oxygen incorporation into mixed conducting La _1-xSr_xMnO_3±δ perovskites are discussed. In the most probable mechanism, the rate-determining step comprises the encounter of a highly mobile surface oxygen vacancy and a molecular oxygen adsorbate. Starting from these results, the variation of reaction rates for different materials is explored.

Original language	English
Title of host publication	ECS Transactions - Solid Oxide Fuel Cells 11 (SOFC-XI)
Pages	2753-2760
Number of pages	8
Edition	2 PART 3
DOIs	https://doi.org/10.1149/1.3205836
Publication status	Published - 2009
Event	11th International Symposium on Solid Oxide Fuel Cells (SOFC-XI)- 216th ECS Meeting - Vienna, Austria Duration: 4 Oct 2009 → 9 Oct 2009

Publication series

Name	ECS Transactions
Number	2 PART 3
Volume	25
ISSN (Print)	1938-5862
ISSN (Electronic)	1938-6737

Conference

Conference	11th International Symposium on Solid Oxide Fuel Cells (SOFC-XI)- 216th ECS Meeting
Country/Territory	Austria
City	Vienna
Period	4/10/09 → 9/10/09

Access to Document

10.1149/1.3205836

Cite this

Merkle, R., Mastrikov, Y. A., Heifets, E., Kotomin, E. A., Kukla, M., & Maier, J. (2009). Oxygen incorporation reaction into mixed conducting perovskites: A mechanistic analysis for (La,Sr)MnO₃ based on DFT calculations. In ECS Transactions - Solid Oxide Fuel Cells 11 (SOFC-XI) (2 PART 3 ed., pp. 2753-2760). (ECS Transactions; Vol. 25, No. 2 PART 3). https://doi.org/10.1149/1.3205836

@inproceedings{7f89fabcf1b544fa9c2b2d09391bc1ef,

title = "Oxygen incorporation reaction into mixed conducting perovskites: A mechanistic analysis for (La,Sr)MnO3 based on DFT calculations",

abstract = "Based on DFT calculations of intermediates and transition states, several hypothetical mechanisms for oxygen incorporation into mixed conducting La 1-xSrxMnO3±δ perovskites are discussed. In the most probable mechanism, the rate-determining step comprises the encounter of a highly mobile surface oxygen vacancy and a molecular oxygen adsorbate. Starting from these results, the variation of reaction rates for different materials is explored.",

author = "Rotraut Merkle and Mastrikov, \{Yuri A.\} and Eugene Heifets and Kotomin, \{Eugene A.\} and Maija Kukla and Joachim Maier",

year = "2009",

doi = "10.1149/1.3205836",

language = "English",

isbn = "9781566777391",

series = "ECS Transactions",

number = "2 PART 3",

pages = "2753--2760",

booktitle = "ECS Transactions - Solid Oxide Fuel Cells 11 (SOFC-XI)",

edition = "2 PART 3",

note = "11th International Symposium on Solid Oxide Fuel Cells (SOFC-XI)- 216th ECS Meeting ; Conference date: 04-10-2009 Through 09-10-2009",

}

Merkle, R, Mastrikov, YA, Heifets, E, Kotomin, EA, Kukla, M & Maier, J 2009, Oxygen incorporation reaction into mixed conducting perovskites: A mechanistic analysis for (La,Sr)MnO₃ based on DFT calculations. in ECS Transactions - Solid Oxide Fuel Cells 11 (SOFC-XI). 2 PART 3 edn, ECS Transactions, no. 2 PART 3, vol. 25, pp. 2753-2760, 11th International Symposium on Solid Oxide Fuel Cells (SOFC-XI)- 216th ECS Meeting, Vienna, Austria, 4/10/09. https://doi.org/10.1149/1.3205836

Oxygen incorporation reaction into mixed conducting perovskites: A mechanistic analysis for (La,Sr)MnO₃ based on DFT calculations. / Merkle, Rotraut; Mastrikov, Yuri A.; Heifets, Eugene et al.
ECS Transactions - Solid Oxide Fuel Cells 11 (SOFC-XI). 2 PART 3. ed. 2009. p. 2753-2760 (ECS Transactions; Vol. 25, No. 2 PART 3).

Research output: Chapter in Book/Report/Conference proceeding › Conference paper › Research › peer-review

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AB - Based on DFT calculations of intermediates and transition states, several hypothetical mechanisms for oxygen incorporation into mixed conducting La 1-xSrxMnO3±δ perovskites are discussed. In the most probable mechanism, the rate-determining step comprises the encounter of a highly mobile surface oxygen vacancy and a molecular oxygen adsorbate. Starting from these results, the variation of reaction rates for different materials is explored.

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