Intrinsic defect processes and O migration in PrBa(Co/Fe)2O5.5

Salawu Omotayo Akande; Samir Boulfrad; Udo Schwingenschlögl

doi:10.1039/c5ta06858d

Intrinsic defect processes and O migration in PrBa(Co/Fe)₂O_5.5

Salawu Omotayo Akande
, Samir Boulfrad
, Udo Schwingenschlögl^*

^*Corresponding author for this work

King Abdullah University of Science and Technology

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

12 Citations (Scopus)

Abstract

New mixed ion-electron conductors are desired to lower the operating temperature of solid oxide fuel cells. The O Frenkel energy and migration of O ions in PrBa(Co/Fe)₂O_5.5 are studied for this purpose by density functional theory. The electronic structure and charge redistribution during defect formation are analyzed. We demonstrate that Co → Fe substitution strongly affects the formation of defects and consequently the O migration. The low O Frenkel energy points to a high concentration of O vacancies. The migration of the O ions shows a distinct anisotropy.

Original language	English
Pages (from-to)	3560-3564
Number of pages	5
Journal	Journal of Materials Chemistry A
Volume	4
Issue number	9
DOIs	https://doi.org/10.1039/c5ta06858d
Publication status	Published - 2016
Externally published	Yes

Access to Document

10.1039/c5ta06858d

Cite this

@article{da944101d03d48f58a22484916335ddb,

title = "Intrinsic defect processes and O migration in PrBa(Co/Fe)2O5.5",

abstract = "New mixed ion-electron conductors are desired to lower the operating temperature of solid oxide fuel cells. The O Frenkel energy and migration of O ions in PrBa(Co/Fe)2O5.5 are studied for this purpose by density functional theory. The electronic structure and charge redistribution during defect formation are analyzed. We demonstrate that Co → Fe substitution strongly affects the formation of defects and consequently the O migration. The low O Frenkel energy points to a high concentration of O vacancies. The migration of the O ions shows a distinct anisotropy.",

author = "Akande, \{Salawu Omotayo\} and Samir Boulfrad and Udo Schwingenschl{\"o}gl",

note = "Publisher Copyright: {\textcopyright} 2016 The Royal Society of Chemistry.",

year = "2016",

doi = "10.1039/c5ta06858d",

language = "English",

volume = "4",

pages = "3560--3564",

journal = "Journal of Materials Chemistry A",

issn = "2050-7488",

publisher = "Royal Society of Chemistry",

number = "9",

}

TY - JOUR

T1 - Intrinsic defect processes and O migration in PrBa(Co/Fe)2O5.5

AU - Akande, Salawu Omotayo

AU - Boulfrad, Samir

AU - Schwingenschlögl, Udo

PY - 2016

Y1 - 2016

N2 - New mixed ion-electron conductors are desired to lower the operating temperature of solid oxide fuel cells. The O Frenkel energy and migration of O ions in PrBa(Co/Fe)2O5.5 are studied for this purpose by density functional theory. The electronic structure and charge redistribution during defect formation are analyzed. We demonstrate that Co → Fe substitution strongly affects the formation of defects and consequently the O migration. The low O Frenkel energy points to a high concentration of O vacancies. The migration of the O ions shows a distinct anisotropy.

AB - New mixed ion-electron conductors are desired to lower the operating temperature of solid oxide fuel cells. The O Frenkel energy and migration of O ions in PrBa(Co/Fe)2O5.5 are studied for this purpose by density functional theory. The electronic structure and charge redistribution during defect formation are analyzed. We demonstrate that Co → Fe substitution strongly affects the formation of defects and consequently the O migration. The low O Frenkel energy points to a high concentration of O vacancies. The migration of the O ions shows a distinct anisotropy.

UR - https://www.scopus.com/pages/publications/84959421820

U2 - 10.1039/c5ta06858d

DO - 10.1039/c5ta06858d

M3 - Article

AN - SCOPUS:84959421820

SN - 2050-7488

VL - 4

SP - 3560

EP - 3564

JO - Journal of Materials Chemistry A

JF - Journal of Materials Chemistry A

IS - 9

ER -

Intrinsic defect processes and O migration in PrBa(Co/Fe)₂O_5.5

Abstract

Access to Document

Other files and links

Fingerprint

Cite this