The effect of (La,Sr)MnO3 cathode surface termination on its electronic structure

E. A. Kotomin; R. Merkle; Yu A. Mastrikov; M. M. Kuklja; J. Maier

doi:10.1149/07710.0067ecst

The effect of (La,Sr)MnO₃ cathode surface termination on its electronic structure

E. A. Kotomin
, R. Merkle
, Yu A. Mastrikov
, M. M. Kuklja
, J. Maier

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

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

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

2 Atsauces (Scopus)

Kopsavilkums

La_1-xSr_xMnO₃ (LSM) was one of the first perovskites used as SOFC cathode material. Its (001) surface has two possible terminations, LaSrO and MnO₂, with quite different properties and oxygen reduction efficiencies. To avoid effects of surface polarity and the dipole moment across the material, symmetric non-stoichiometric slabs are commonly used in theoretical calculations with identical terminating planes on its both sides. We analyzed the dependence of the electronic structure (density of states) and charge distribution (effective atomic charges and chemical bond covalency) on the slab termination and Mn ion oxidation state (controlled by the Sr content and slab nonstoichiometry).

Oriģinālvaloda	Angļu
Publikācijas avota nosaukums	Solid-Gas Electrochemical Interfaces 2 - SGEI 2
Redaktori	B. Yildiz, S. Adler, E. Ivers-Tiffee, T. Kawada
Izdevējs	Electrochemical Society Inc.
Lapas	67-73
Lapu skaits	7
Izdevums	10
ISBN (Elektroniski)	9781607688136
DOIs	https://doi.org/10.1149/07710.0067ecst
Publikācijas statuss	Publicēts - 2017
Pasākums	Symposium on Solid-Gas Electrochemical Interfaces 2, SGEI 2017 - 231st ECS Meeting 2017 - New Orleans, Amerikas Savienotās Valstis Ilgums: 28 maijs 2017 → 1 jūn. 2017

Publikāciju sērijas

Nosaukums	ECS Transactions
Numurs	10
Sējums	77
ISSN (Drukātā versija)	1938-6737
ISSN (Elektroniskā versija)	1938-5862

Konference

Konference	Symposium on Solid-Gas Electrochemical Interfaces 2, SGEI 2017 - 231st ECS Meeting 2017
Valsts/Teritorija	Amerikas Savienotās Valstis
Pilsēta	New Orleans
Periods	28/05/17 → 1/06/17

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Piekļuve Dokumentiem

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Kotomin, E. A., Merkle, R., Mastrikov, Y. A., Kuklja, M. M., & Maier, J. (2017). The effect of (La,Sr)MnO₃ cathode surface termination on its electronic structure. (gadā) B. Yildiz, S. Adler, E. Ivers-Tiffee, & T. Kawada (Red.), Solid-Gas Electrochemical Interfaces 2 - SGEI 2 (10 red., lpp. 67-73). (ECS Transactions; Sēj. 77, Nr. 10). Electrochemical Society Inc.. https://doi.org/10.1149/07710.0067ecst

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title = "The effect of (La,Sr)MnO3 cathode surface termination on its electronic structure",

abstract = "La1-xSrxMnO3 (LSM) was one of the first perovskites used as SOFC cathode material. Its (001) surface has two possible terminations, LaSrO and MnO2, with quite different properties and oxygen reduction efficiencies. To avoid effects of surface polarity and the dipole moment across the material, symmetric non-stoichiometric slabs are commonly used in theoretical calculations with identical terminating planes on its both sides. We analyzed the dependence of the electronic structure (density of states) and charge distribution (effective atomic charges and chemical bond covalency) on the slab termination and Mn ion oxidation state (controlled by the Sr content and slab nonstoichiometry).",

author = "Kotomin, \{E. A.\} and R. Merkle and Mastrikov, \{Yu A.\} and Kuklja, \{M. M.\} and J. Maier",

note = "Publisher Copyright: {\textcopyright} The Electrochemical Society.; Symposium on Solid-Gas Electrochemical Interfaces 2, SGEI 2017 - 231st ECS Meeting 2017 ; Conference date: 28-05-2017 Through 01-06-2017",

year = "2017",

doi = "10.1149/07710.0067ecst",

language = "English",

series = "ECS Transactions",

publisher = "Electrochemical Society Inc.",

number = "10",

pages = "67--73",

editor = "B. Yildiz and S. Adler and E. Ivers-Tiffee and T. Kawada",

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edition = "10",

}

Kotomin, EA, Merkle, R, Mastrikov, YA, Kuklja, MM & Maier, J 2017, The effect of (La,Sr)MnO₃ cathode surface termination on its electronic structure. (kur) B Yildiz, S Adler, E Ivers-Tiffee & T Kawada (red.), Solid-Gas Electrochemical Interfaces 2 - SGEI 2. 10 red., ECS Transactions, Nr. 10, sēj. 77, Electrochemical Society Inc., lpp. 67-73, Symposium on Solid-Gas Electrochemical Interfaces 2, SGEI 2017 - 231st ECS Meeting 2017, New Orleans, Amerikas Savienotās Valstis, 28/05/17. https://doi.org/10.1149/07710.0067ecst

The effect of (La,Sr)MnO₃ cathode surface termination on its electronic structure. / Kotomin, E. A.; Merkle, R.; Mastrikov, Yu A. u.c.
Solid-Gas Electrochemical Interfaces 2 - SGEI 2. red. / B. Yildiz; S. Adler; E. Ivers-Tiffee; T. Kawada. 10. red. Electrochemical Society Inc., 2017. lpp. 67-73 (ECS Transactions; Sēj. 77, Nr. 10).

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

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T1 - The effect of (La,Sr)MnO3 cathode surface termination on its electronic structure

AU - Kotomin, E. A.

AU - Merkle, R.

AU - Mastrikov, Yu A.

AU - Kuklja, M. M.

AU - Maier, J.

PY - 2017

Y1 - 2017

N2 - La1-xSrxMnO3 (LSM) was one of the first perovskites used as SOFC cathode material. Its (001) surface has two possible terminations, LaSrO and MnO2, with quite different properties and oxygen reduction efficiencies. To avoid effects of surface polarity and the dipole moment across the material, symmetric non-stoichiometric slabs are commonly used in theoretical calculations with identical terminating planes on its both sides. We analyzed the dependence of the electronic structure (density of states) and charge distribution (effective atomic charges and chemical bond covalency) on the slab termination and Mn ion oxidation state (controlled by the Sr content and slab nonstoichiometry).

AB - La1-xSrxMnO3 (LSM) was one of the first perovskites used as SOFC cathode material. Its (001) surface has two possible terminations, LaSrO and MnO2, with quite different properties and oxygen reduction efficiencies. To avoid effects of surface polarity and the dipole moment across the material, symmetric non-stoichiometric slabs are commonly used in theoretical calculations with identical terminating planes on its both sides. We analyzed the dependence of the electronic structure (density of states) and charge distribution (effective atomic charges and chemical bond covalency) on the slab termination and Mn ion oxidation state (controlled by the Sr content and slab nonstoichiometry).

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DO - 10.1149/07710.0067ecst

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T3 - ECS Transactions

SP - 67

EP - 73

BT - Solid-Gas Electrochemical Interfaces 2 - SGEI 2

A2 - Yildiz, B.

A2 - Adler, S.

A2 - Ivers-Tiffee, E.

A2 - Kawada, T.

PB - Electrochemical Society Inc.

T2 - Symposium on Solid-Gas Electrochemical Interfaces 2, SGEI 2017 - 231st ECS Meeting 2017

Y2 - 28 May 2017 through 1 June 2017

ER -