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

Shixue Liu, Takayoshi Ishimoto, Dayadeep S. Monder, Michihisa Koyama

Research output: Contribution to journalArticle

10 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)27603-27608
Number of pages6
JournalJournal of Physical Chemistry C
Volume119
Issue number49
DOIs
Publication statusPublished - Dec 10 2015

Fingerprint

cell anodes
Yttria stabilized zirconia
Phase boundaries
solid oxide fuel cells
yttria-stabilized zirconia
Solid oxide fuel cells (SOFC)
Hydrogen
Anodes
Gases
Oxygen
Oxidation
oxidation
oxygen
hydrogen
gases
Nickel
Yttrium
Atoms
nickel
Zirconium

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

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. / Liu, Shixue; Ishimoto, Takayoshi; Monder, Dayadeep S.; Koyama, Michihisa.

In: Journal of Physical Chemistry C, Vol. 119, No. 49, 10.12.2015, p. 27603-27608.

Research output: Contribution to journalArticle

Liu, Shixue ; Ishimoto, Takayoshi ; Monder, Dayadeep S. ; Koyama, Michihisa. / 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. In: Journal of Physical Chemistry C. 2015 ; Vol. 119, No. 49. pp. 27603-27608.
@article{81aae67402174b8085c1d55c59b100e5,
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",
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 {\AA} from the Y at TPB site, the reaction barriers of the above reactions are 1.15 and 1.02 eV, respectively.",
author = "Shixue Liu and Takayoshi Ishimoto and Monder, {Dayadeep S.} and Michihisa Koyama",
year = "2015",
month = "12",
day = "10",
doi = "10.1021/acs.jpcc.5b10878",
language = "English",
volume = "119",
pages = "27603--27608",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "49",

}

TY - JOUR

T1 - 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

AU - Liu, Shixue

AU - Ishimoto, Takayoshi

AU - Monder, Dayadeep S.

AU - Koyama, Michihisa

PY - 2015/12/10

Y1 - 2015/12/10

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84949548441&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84949548441&partnerID=8YFLogxK

U2 - 10.1021/acs.jpcc.5b10878

DO - 10.1021/acs.jpcc.5b10878

M3 - Article

AN - SCOPUS:84949548441

VL - 119

SP - 27603

EP - 27608

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 49

ER -