Prediction of solid oxide fuel cell cathode activity with first-principles descriptors

Yueh-Lin Lee; Jesper Kleis; Jan Rossmeisl; Yang Shao-Horn; Dane Morgan

doi:10.1039/c1ee02032c

Prediction of solid oxide fuel cell cathode activity with first-principles descriptors

Yueh-Lin Lee, Jesper Kleis, Jan Rossmeisl, Yang Shao-Horn, Dane Morgan

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

In this work we demonstrate that the experimentally measured area specific resistance and oxygen surface exchange of solid oxide fuel cell cathode perovskites are strongly correlated with the first-principles calculated oxygen p-band center and vacancy formation energy. These quantities are therefore descriptors of catalytic activity that can be used in the first-principles design of new SOFC cathodes.

Original language	English
Journal	Energy & Environmental Science
Volume	4
Issue number	10
Pages (from-to)	3966-3970
ISSN	1754-5692
DOIs	https://doi.org/10.1039/c1ee02032c
Publication status	Published - 2011

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title = "Prediction of solid oxide fuel cell cathode activity with first-principles descriptors",

abstract = "In this work we demonstrate that the experimentally measured area specific resistance and oxygen surface exchange of solid oxide fuel cell cathode perovskites are strongly correlated with the first-principles calculated oxygen p-band center and vacancy formation energy. These quantities are therefore descriptors of catalytic activity that can be used in the first-principles design of new SOFC cathodes.",

author = "Yueh-Lin Lee and Jesper Kleis and Jan Rossmeisl and Yang Shao-Horn and Dane Morgan",

year = "2011",

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T1 - Prediction of solid oxide fuel cell cathode activity with first-principles descriptors

AU - Lee, Yueh-Lin

AU - Kleis, Jesper

AU - Rossmeisl, Jan

AU - Shao-Horn, Yang

AU - Morgan, Dane

PY - 2011

Y1 - 2011

N2 - In this work we demonstrate that the experimentally measured area specific resistance and oxygen surface exchange of solid oxide fuel cell cathode perovskites are strongly correlated with the first-principles calculated oxygen p-band center and vacancy formation energy. These quantities are therefore descriptors of catalytic activity that can be used in the first-principles design of new SOFC cathodes.

AB - In this work we demonstrate that the experimentally measured area specific resistance and oxygen surface exchange of solid oxide fuel cell cathode perovskites are strongly correlated with the first-principles calculated oxygen p-band center and vacancy formation energy. These quantities are therefore descriptors of catalytic activity that can be used in the first-principles design of new SOFC cathodes.

U2 - 10.1039/c1ee02032c

DO - 10.1039/c1ee02032c

M3 - Journal article

SN - 1754-5692

VL - 4

SP - 3966

EP - 3970

JO - Energy & Environmental Science

JF - Energy & Environmental Science

IS - 10

ER -

Prediction of solid oxide fuel cell cathode activity with first-principles descriptors

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