Oxygen adsorption at La 1-xSr xMnO 3(001) surfaces: Predictions from first principles

Sergei Piskunov; Timo Jacob; Eckhard Spohr

doi:10.1103/PhysRevB.83.073402

Oxygen adsorption at La _1-xSr _xMnO ₃(001) surfaces: Predictions from first principles

Sergei Piskunov^*
, Timo Jacob
, Eckhard Spohr

^*Corresponding author for this work

Laboratory of Computer Modeling of Electronic Structure of Solids, Institute of Solid State Physics

Research output: Contribution to journal › Article › peer-review

33 Citations (Scopus)

Abstract

The interaction of atomic and molecular oxygen with MnO ₂- and La(Sr)O-terminated (001) surfaces of Sr-doped LaMnO ₃ has been studied using the B3LYP hybrid exchange-correlation functional within the framework of density functional theory (DFT). Using the obtained binding energies in conjunction with the ab initio thermodynamics we predict that adsorbed O atoms stabilize the surface of an LSM cathode at typical SOFC working conditions (T=1100 K, pO ₂=0.2 p ₀). The most favorable oxygen adsorption sites have been found to be atop surface Mn atoms on the MnO ₂-terminated surface and on the hollow positions of the La(Sr)O-terminated LSM(001) surface. An O ₂ molecule adsorbed at a hollow position of the La(Sr)O-terminated surface is readily dissociated, which adds a substantial contribution to the ionic transport at the LSM surface.

Original language	English
Article number	073402
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	83
Issue number	7
DOIs	https://doi.org/10.1103/PhysRevB.83.073402
Publication status	Published - 15 Feb 2011

UN SDGs

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

SDG 7 Affordable and Clean Energy

Access to Document

10.1103/PhysRevB.83.073402

Cite this

@article{f8ddbc32c1854c55a867966b29a8063e,

title = "Oxygen adsorption at La 1-xSr xMnO 3(001) surfaces: Predictions from first principles",

abstract = "The interaction of atomic and molecular oxygen with MnO 2- and La(Sr)O-terminated (001) surfaces of Sr-doped LaMnO 3 has been studied using the B3LYP hybrid exchange-correlation functional within the framework of density functional theory (DFT). Using the obtained binding energies in conjunction with the ab initio thermodynamics we predict that adsorbed O atoms stabilize the surface of an LSM cathode at typical SOFC working conditions (T=1100 K, pO 2=0.2 p 0). The most favorable oxygen adsorption sites have been found to be atop surface Mn atoms on the MnO 2-terminated surface and on the hollow positions of the La(Sr)O-terminated LSM(001) surface. An O 2 molecule adsorbed at a hollow position of the La(Sr)O-terminated surface is readily dissociated, which adds a substantial contribution to the ionic transport at the LSM surface.",

author = "Sergei Piskunov and Timo Jacob and Eckhard Spohr",

year = "2011",

month = feb,

day = "15",

doi = "10.1103/PhysRevB.83.073402",

language = "English",

volume = "83",

journal = "Physical Review B - Condensed Matter and Materials Physics",

issn = "1098-0121",

publisher = "American Physical Society",

number = "7",

}

TY - JOUR

T1 - Oxygen adsorption at La 1-xSr xMnO 3(001) surfaces

T2 - Predictions from first principles

AU - Piskunov, Sergei

AU - Jacob, Timo

AU - Spohr, Eckhard

PY - 2011/2/15

Y1 - 2011/2/15

N2 - The interaction of atomic and molecular oxygen with MnO 2- and La(Sr)O-terminated (001) surfaces of Sr-doped LaMnO 3 has been studied using the B3LYP hybrid exchange-correlation functional within the framework of density functional theory (DFT). Using the obtained binding energies in conjunction with the ab initio thermodynamics we predict that adsorbed O atoms stabilize the surface of an LSM cathode at typical SOFC working conditions (T=1100 K, pO 2=0.2 p 0). The most favorable oxygen adsorption sites have been found to be atop surface Mn atoms on the MnO 2-terminated surface and on the hollow positions of the La(Sr)O-terminated LSM(001) surface. An O 2 molecule adsorbed at a hollow position of the La(Sr)O-terminated surface is readily dissociated, which adds a substantial contribution to the ionic transport at the LSM surface.

AB - The interaction of atomic and molecular oxygen with MnO 2- and La(Sr)O-terminated (001) surfaces of Sr-doped LaMnO 3 has been studied using the B3LYP hybrid exchange-correlation functional within the framework of density functional theory (DFT). Using the obtained binding energies in conjunction with the ab initio thermodynamics we predict that adsorbed O atoms stabilize the surface of an LSM cathode at typical SOFC working conditions (T=1100 K, pO 2=0.2 p 0). The most favorable oxygen adsorption sites have been found to be atop surface Mn atoms on the MnO 2-terminated surface and on the hollow positions of the La(Sr)O-terminated LSM(001) surface. An O 2 molecule adsorbed at a hollow position of the La(Sr)O-terminated surface is readily dissociated, which adds a substantial contribution to the ionic transport at the LSM surface.

UR - https://www.scopus.com/pages/publications/79961059962

U2 - 10.1103/PhysRevB.83.073402

DO - 10.1103/PhysRevB.83.073402

M3 - Article

AN - SCOPUS:79961059962

SN - 1098-0121

VL - 83

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 7

M1 - 073402

ER -

Oxygen adsorption at La _1-xSr _xMnO ₃(001) surfaces: Predictions from first principles

Abstract

UN SDGs

Access to Document

Other files and links

Fingerprint

Cite this