First principles study of oxygen vacancies near nickel/zirconia interface

Shusuke Kasamatsu; Tomofumi Tada; Satoshi Watanabe

doi:10.1380/ejssnt.2010.93

First principles study of oxygen vacancies near nickel/zirconia interface

Shusuke Kasamatsu, Tomofumi Tada, Satoshi Watanabe

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

3 Citations (Scopus)

Abstract

The effect of the nickel/zirconia (111) interface on oxygen vacancy formation energies in zirconia is investigated utilizing first principles simulation. The relationship between vacancy formation energy and the Fermi level is found to be similar to that calculated in the bulk system when the vacancy is located at three oxygen layers away from the interface. Moreover, we find a modulation of about 1 eV in the formation energies when the vacancies are located closer to the interface and relate this to the interface electronic states.

Original language	English
Pages (from-to)	93-100
Number of pages	8
Journal	e-Journal of Surface Science and Nanotechnology
Volume	8
DOIs	https://doi.org/10.1380/ejssnt.2010.93
Publication status	Published - Mar 6 2010
Externally published	Yes

All Science Journal Classification (ASJC) codes

Biotechnology
Bioengineering
Condensed Matter Physics
Mechanics of Materials
Surfaces and Interfaces
Surfaces, Coatings and Films

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10.1380/ejssnt.2010.93

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abstract = "The effect of the nickel/zirconia (111) interface on oxygen vacancy formation energies in zirconia is investigated utilizing first principles simulation. The relationship between vacancy formation energy and the Fermi level is found to be similar to that calculated in the bulk system when the vacancy is located at three oxygen layers away from the interface. Moreover, we find a modulation of about 1 eV in the formation energies when the vacancies are located closer to the interface and relate this to the interface electronic states.",

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AU - Kasamatsu, Shusuke

AU - Tada, Tomofumi

AU - Watanabe, Satoshi

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AB - The effect of the nickel/zirconia (111) interface on oxygen vacancy formation energies in zirconia is investigated utilizing first principles simulation. The relationship between vacancy formation energy and the Fermi level is found to be similar to that calculated in the bulk system when the vacancy is located at three oxygen layers away from the interface. Moreover, we find a modulation of about 1 eV in the formation energies when the vacancies are located closer to the interface and relate this to the interface electronic states.

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First principles study of oxygen vacancies near nickel/zirconia interface

Abstract

All Science Journal Classification (ASJC) codes

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