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

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

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

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

2 Citations (Scopus)

Abstract

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).

Original language	English
Title of host publication	Solid-Gas Electrochemical Interfaces 2 - SGEI 2
Editors	B. Yildiz, S. Adler, E. Ivers-Tiffee, T. Kawada
Publisher	Electrochemical Society Inc.
Pages	67-73
Number of pages	7
Edition	10
ISBN (Electronic)	9781607688136
DOIs	https://doi.org/10.1149/07710.0067ecst
Publication status	Published - 2017
Event	Symposium on Solid-Gas Electrochemical Interfaces 2, SGEI 2017 - 231st ECS Meeting 2017 - New Orleans, United States Duration: 28 May 2017 → 1 Jun 2017

Publication series

Name	ECS Transactions
Number	10
Volume	77
ISSN (Print)	1938-6737
ISSN (Electronic)	1938-5862

Conference

Conference	Symposium on Solid-Gas Electrochemical Interfaces 2, SGEI 2017 - 231st ECS Meeting 2017
Country/Territory	United States
City	New Orleans
Period	28/05/17 → 1/06/17

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

OECD Field of Science

2.7 Environmental Engineering

Access to Document

10.1149/07710.0067ecst

Cite this

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. In B. Yildiz, S. Adler, E. Ivers-Tiffee, & T. Kawada (Eds.), Solid-Gas Electrochemical Interfaces 2 - SGEI 2 (10 ed., pp. 67-73). (ECS Transactions; Vol. 77, No. 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",

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publisher = "Electrochemical Society Inc.",

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Kotomin, EA, Merkle, R, Mastrikov, YA, Kuklja, MM & Maier, J 2017, The effect of (La,Sr)MnO₃ cathode surface termination on its electronic structure. in B Yildiz, S Adler, E Ivers-Tiffee & T Kawada (eds), Solid-Gas Electrochemical Interfaces 2 - SGEI 2. 10 edn, ECS Transactions, no. 10, vol. 77, Electrochemical Society Inc., pp. 67-73, Symposium on Solid-Gas Electrochemical Interfaces 2, SGEI 2017 - 231st ECS Meeting 2017, New Orleans, United States, 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. et al.
Solid-Gas Electrochemical Interfaces 2 - SGEI 2. ed. / B. Yildiz; S. Adler; E. Ivers-Tiffee; T. Kawada. 10. ed. Electrochemical Society Inc., 2017. p. 67-73 (ECS Transactions; Vol. 77, No. 10).

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

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AU - Maier, J.

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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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