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

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

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

Zinātniskās darbības rezultāts: Nodaļa grāmatā/enciklopēdijā/konferences krājumā › Konferences zinātniskais raksts › Pētniecība › koleģiāli recenzēts

9 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Publikācijas avota nosaukums	ECS Transactions - Solid Oxide Fuel Cells 11 (SOFC-XI)
Lapas	2753-2760
Lapu skaits	8
Izdevums	2 PART 3
DOIs	https://doi.org/10.1149/1.3205836
Publikācijas statuss	Publicēts - 2009
Pasākums	11th International Symposium on Solid Oxide Fuel Cells (SOFC-XI)- 216th ECS Meeting - Vienna, Austrija Ilgums: 4 okt. 2009 → 9 okt. 2009

Publikāciju sērijas

Nosaukums	ECS Transactions
Numurs	2 PART 3
Sējums	25
ISSN (Drukātā versija)	1938-5862
ISSN (Elektroniskā versija)	1938-6737

Konference

Konference	11th International Symposium on Solid Oxide Fuel Cells (SOFC-XI)- 216th ECS Meeting
Valsts/Teritorija	Austrija
Pilsēta	Vienna
Periods	4/10/09 → 9/10/09

Piekļuve Dokumentiem

10.1149/1.3205836

Citi faili un saites

Saite uz publikāciju Scopus

Citēt šo

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. (gadā) ECS Transactions - Solid Oxide Fuel Cells 11 (SOFC-XI) (2 PART 3 red., lpp. 2753-2760). (ECS Transactions; Sēj. 25, Nr. 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. (kur) ECS Transactions - Solid Oxide Fuel Cells 11 (SOFC-XI). 2 PART 3 red., ECS Transactions, Nr. 2 PART 3, sēj. 25, lpp. 2753-2760, 11th International Symposium on Solid Oxide Fuel Cells (SOFC-XI)- 216th ECS Meeting, Vienna, Austrija, 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 u.c.
ECS Transactions - Solid Oxide Fuel Cells 11 (SOFC-XI). 2 PART 3. red. 2009. lpp. 2753-2760 (ECS Transactions; Sēj. 25, Nr. 2 PART 3).

Zinātniskās darbības rezultāts: Nodaļa grāmatā/enciklopēdijā/konferences krājumā › Konferences zinātniskais raksts › Pētniecība › koleģiāli recenzēts

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T2 - 11th International Symposium on Solid Oxide Fuel Cells (SOFC-XI)- 216th ECS Meeting

AU - Merkle, Rotraut

AU - Mastrikov, Yuri A.

AU - Heifets, Eugene

AU - Kotomin, Eugene A.

AU - Kukla, Maija

AU - Maier, Joachim

PY - 2009

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N2 - 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.

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.

UR - https://www.scopus.com/pages/publications/77649096656

U2 - 10.1149/1.3205836

DO - 10.1149/1.3205836

M3 - Conference paper

AN - SCOPUS:77649096656

SN - 9781566777391

T3 - ECS Transactions

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BT - ECS Transactions - Solid Oxide Fuel Cells 11 (SOFC-XI)

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