First principles study on electronic structures of Ni/H/ZrO2 triple phase boundary

T. Tada, S. Kasamatsu, S. Watanabe

研究成果: 書籍/レポート タイプへの寄稿会議への寄与

1 被引用数 (Scopus)

抄録

We have investigated the electronic structures of Ni/H/ZrO2 triple phase boundary (TPB) from first principles. For this purpose, we constructed a novel computational model for the TPB having a point contact of a Ni-tip and ZrO2(111) surface. We examined several locations of the tip with respect to the ZrO2(111) surface, and found that the fee location of the Ni-tip is the most stable point contact TPB. The projected density of states (PDOS) of the apex Ni atom of the point contact TPB shows a large and sharp peak at 0.5 eV above the Fermi level. Such a large peak, on the other hand, is not seen in Ni(111) surface without Ni protrusions. We also revealed that the adsorption of hydrogen atom at the Ni-tip leads to a wider peak of PDOS of the apex Ni atom. The change in the shape of the PDOS suggests that the adsorption of hydrogen atom at the Ni-tip will alter the reactivity of the TPB of Ni-tip/ZrO2(111).

本文言語英語
ホスト出版物のタイトルECS Transactions - Solid State Ionic Devices 6 - Nanoionics - 214th ECS Meeting
出版社Electrochemical Society Inc.
ページ265-272
ページ数8
51
ISBN(印刷版)9781615676446
DOI
出版ステータス出版済み - 2009
外部発表はい
イベントSolid State Ionic Devices 6 - Nanoionics - 214th ECS Meeting - Honolulu, HI, 米国
継続期間: 10月 12 200810月 17 2008

出版物シリーズ

名前ECS Transactions
番号51
16
ISSN(印刷版)1938-5862
ISSN(電子版)1938-6737

その他

その他Solid State Ionic Devices 6 - Nanoionics - 214th ECS Meeting
国/地域米国
CityHonolulu, HI
Period10/12/0810/17/08

!!!All Science Journal Classification (ASJC) codes

  • 工学一般

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