First-Principles Study of Oxygen Transfer and Hydrogen Oxidation Processes at the Ni-YSZ-Gas Triple Phase Boundaries in a Solid Oxide Fuel Cell Anode

A model of Ni-yttria stabilized zirconia (YSZ)-gas triple phase boundary (TPB) is built to simulate the oxygen transfer and hydrogen oxidation processes in solid oxide fuel cell anodes by using density functional theory. The highest barrier in the anodic processes is found in the step of oxygen tran...

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Published inJournal of physical chemistry. C Vol. 119; no. 49; pp. 27603 - 27608
Main Authors Liu, Shixue, Ishimoto, Takayoshi, Monder, Dayadeep S, Koyama, Michihisa
Format Journal Article
LanguageEnglish
Published American Chemical Society 10.12.2015
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Abstract A model of Ni-yttria stabilized zirconia (YSZ)-gas triple phase boundary (TPB) is built to simulate the oxygen transfer and hydrogen oxidation processes in solid oxide fuel cell anodes by using density functional theory. The highest barrier in the anodic processes is found in the step of oxygen transfer from the YSZ surface to the TPB site, where the oxygen is connected with nickel and yttrium/zirconium atoms. Three TPB sites and associated reaction paths, near Y or Zr atoms, and one nickel site on the Ni terrace are compared for the hydrogen oxidation reaction. Depending on the local structures of TPB sites, the reaction barrier of the (O + H)* → OH* reaction varies from 0.46 to 0.57 eV, and the reaction barrier of (OH + H)* → H2O* varies from 0.83 to 1.05 eV. When O or OH is on the Ni site, which is only 3 Å from the Y at TPB site, the reaction barriers of the above reactions are 1.15 and 1.02 eV, respectively.
AbstractList A model of Ni-yttria stabilized zirconia (YSZ)-gas triple phase boundary (TPB) is built to simulate the oxygen transfer and hydrogen oxidation processes in solid oxide fuel cell anodes by using density functional theory. The highest barrier in the anodic processes is found in the step of oxygen transfer from the YSZ surface to the TPB site, where the oxygen is connected with nickel and yttrium/zirconium atoms. Three TPB sites and associated reaction paths, near Y or Zr atoms, and one nickel site on the Ni terrace are compared for the hydrogen oxidation reaction. Depending on the local structures of TPB sites, the reaction barrier of the (O + H)* → OH* reaction varies from 0.46 to 0.57 eV, and the reaction barrier of (OH + H)* → H2O* varies from 0.83 to 1.05 eV. When O or OH is on the Ni site, which is only 3 Å from the Y at TPB site, the reaction barriers of the above reactions are 1.15 and 1.02 eV, respectively.
Author Koyama, Michihisa
Liu, Shixue
Monder, Dayadeep S
Ishimoto, Takayoshi
AuthorAffiliation Indian Institute of Technology Bombay
Department of Energy Science and Engineering
International Institute for Carbon-Neutral Energy Research
INAMORI Frontier Research Center
Kyushu University
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Cites_doi 10.1039/c0cp00541j
10.1149/1.3148331
10.1039/C3CP53943A
10.1016/0167-2738(94)90286-0
10.1021/jp1030575
10.1063/1.1329672
10.1016/j.ssi.2003.12.044
10.1149/1.1372219
10.1021/jp507519a
10.1149/1.3095477
10.1016/0927-0256(96)00008-0
10.1016/j.cplett.2012.11.025
10.1016/S0167-2738(97)00345-7
10.1103/PhysRevB.74.125423
10.1021/jp905615c
10.1021/la300305m
10.1016/j.apsusc.2015.01.238
10.1016/j.ssi.2010.11.022
10.1103/PhysRevLett.107.206103
10.1103/PhysRevLett.77.3865
10.1063/1.1352079
10.1016/j.commatsci.2005.04.010
10.1039/c3cp55076a
10.1103/PhysRevB.54.11169
10.1016/j.jpowsour.2010.09.090
10.1016/j.electacta.2007.08.030
10.1021/jz301132b
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References ref9/cit9
ref6/cit6
ref3/cit3
ref27/cit27
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ref11/cit11
ref25/cit25
ref16/cit16
ref23/cit23
ref14/cit14
ref8/cit8
ref5/cit5
ref2/cit2
ref28/cit28
ref17/cit17
ref10/cit10
ref26/cit26
ref19/cit19
ref21/cit21
ref12/cit12
ref15/cit15
ref22/cit22
ref13/cit13
ref4/cit4
ref1/cit1
ref24/cit24
ref7/cit7
References_xml – ident: ref5/cit5
  doi: 10.1039/c0cp00541j
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  doi: 10.1039/C3CP53943A
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  doi: 10.1016/S0167-2738(97)00345-7
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  doi: 10.1103/PhysRevB.74.125423
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  doi: 10.1021/la300305m
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  doi: 10.1016/j.apsusc.2015.01.238
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  doi: 10.1016/j.ssi.2010.11.022
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  doi: 10.1103/PhysRevLett.107.206103
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  doi: 10.1103/PhysRevLett.77.3865
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  doi: 10.1063/1.1352079
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  doi: 10.1016/j.commatsci.2005.04.010
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  doi: 10.1039/c3cp55076a
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  doi: 10.1103/PhysRevB.54.11169
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  doi: 10.1016/j.jpowsour.2010.09.090
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  doi: 10.1021/jz301132b
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Title First-Principles Study of Oxygen Transfer and Hydrogen Oxidation Processes at the Ni-YSZ-Gas Triple Phase Boundaries in a Solid Oxide Fuel Cell Anode
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