TY - GEN
T1 - First-principles study on oxygen reduction reaction over La1-xSrxCoO3-δ
AU - Koyama, M.
AU - Ishimoto, T.
N1 - Funding Information:
The research is supported by CREST, Japan Science and Technology Agency. The activities of INAMORI Frontier Research Center is supported by KYOCERA Corporation. Part of the calculations are performed by using HITACHI HA8000-tc/HT210 of Research Institute for Information Technology, Kyushu University.
Publisher Copyright:
© The Electrochemical Society.
PY - 2017
Y1 - 2017
N2 - Understanding the electrode kinetics in solid oxide fuel cells is important to realize the highly efficient system. Doped lanthanum cobaltite and its derivatives are used as cathode materials in solid oxide fuel cell. As results of considerable number of studies, it is generally accepted that the dissociative adsorption of oxygen at the cathode surface is one of the rate-determining steps. Toward the rational design of cathode materials, we discuss how the electronic structure affects the surface kinetics of doped cobaltite in this study. We focus on La0.5Sr0.5CoO3-δ (LSC) as cathode material and discuss the properties (001) surface with LaO termination based on density functional theory method. We investigated the oxygen adsorption energy and vacancy formation energy by changing the spin states of Co in LSC. The calculated properties are discussed in the context of the kinetic process of oxygen reduction at LSC surface together with future perspectives.
AB - Understanding the electrode kinetics in solid oxide fuel cells is important to realize the highly efficient system. Doped lanthanum cobaltite and its derivatives are used as cathode materials in solid oxide fuel cell. As results of considerable number of studies, it is generally accepted that the dissociative adsorption of oxygen at the cathode surface is one of the rate-determining steps. Toward the rational design of cathode materials, we discuss how the electronic structure affects the surface kinetics of doped cobaltite in this study. We focus on La0.5Sr0.5CoO3-δ (LSC) as cathode material and discuss the properties (001) surface with LaO termination based on density functional theory method. We investigated the oxygen adsorption energy and vacancy formation energy by changing the spin states of Co in LSC. The calculated properties are discussed in the context of the kinetic process of oxygen reduction at LSC surface together with future perspectives.
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U2 - 10.1149/07710.0075ecst
DO - 10.1149/07710.0075ecst
M3 - Conference contribution
AN - SCOPUS:85021903253
T3 - ECS Transactions
SP - 75
EP - 80
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 -