First-principles study of oxygen coverage effect on hydrogen oxidation on Ni(1 1 1) surface

Shixue Liu; Takayoshi Ishimoto; Michihisa Koyama

doi:10.1016/j.apsusc.2015.01.238

First-principles study of oxygen coverage effect on hydrogen oxidation on Ni(1 1 1) surface

Shixue Liu, Takayoshi Ishimoto, Michihisa Koyama

Frontier Energy Research Division

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

15 Citations (Scopus)

Abstract

The anodic oxidation reactions of solid oxide fuel cells are studied by density functional theory method under different oxygen coverage on the Ni(1 1 1) surface. Co-adsorbed atoms can change the binding energy of adsorbed species, and then affect the reaction barriers. We analyze the detailed structures and atomic charges to explain the mechanism of oxygen coverage effect. Our results indicate that higher oxygen coverage (in the range between 0 and 2/9) leads to lower oxidation reaction barriers. The main reason of the effect is the charge transfer between species and Ni surface was changed by the electron acceptor of co-adsorbed oxygen atoms.

Original language	English
Pages (from-to)	86-91
Number of pages	6
Journal	Applied Surface Science
Volume	333
DOIs	https://doi.org/10.1016/j.apsusc.2015.01.238
Publication status	Published - Apr 1 2015

All Science Journal Classification (ASJC) codes

Chemistry(all)
Condensed Matter Physics
Physics and Astronomy(all)
Surfaces and Interfaces
Surfaces, Coatings and Films

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title = "First-principles study of oxygen coverage effect on hydrogen oxidation on Ni(1 1 1) surface",

abstract = "The anodic oxidation reactions of solid oxide fuel cells are studied by density functional theory method under different oxygen coverage on the Ni(1 1 1) surface. Co-adsorbed atoms can change the binding energy of adsorbed species, and then affect the reaction barriers. We analyze the detailed structures and atomic charges to explain the mechanism of oxygen coverage effect. Our results indicate that higher oxygen coverage (in the range between 0 and 2/9) leads to lower oxidation reaction barriers. The main reason of the effect is the charge transfer between species and Ni surface was changed by the electron acceptor of co-adsorbed oxygen atoms.",

author = "Shixue Liu and Takayoshi Ishimoto and Michihisa Koyama",

year = "2015",

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doi = "10.1016/j.apsusc.2015.01.238",

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journal = "Applied Surface Science",

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T1 - First-principles study of oxygen coverage effect on hydrogen oxidation on Ni(1 1 1) surface

AU - Liu, Shixue

AU - Ishimoto, Takayoshi

AU - Koyama, Michihisa

PY - 2015/4/1

Y1 - 2015/4/1

N2 - The anodic oxidation reactions of solid oxide fuel cells are studied by density functional theory method under different oxygen coverage on the Ni(1 1 1) surface. Co-adsorbed atoms can change the binding energy of adsorbed species, and then affect the reaction barriers. We analyze the detailed structures and atomic charges to explain the mechanism of oxygen coverage effect. Our results indicate that higher oxygen coverage (in the range between 0 and 2/9) leads to lower oxidation reaction barriers. The main reason of the effect is the charge transfer between species and Ni surface was changed by the electron acceptor of co-adsorbed oxygen atoms.

AB - The anodic oxidation reactions of solid oxide fuel cells are studied by density functional theory method under different oxygen coverage on the Ni(1 1 1) surface. Co-adsorbed atoms can change the binding energy of adsorbed species, and then affect the reaction barriers. We analyze the detailed structures and atomic charges to explain the mechanism of oxygen coverage effect. Our results indicate that higher oxygen coverage (in the range between 0 and 2/9) leads to lower oxidation reaction barriers. The main reason of the effect is the charge transfer between species and Ni surface was changed by the electron acceptor of co-adsorbed oxygen atoms.

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