Chemically softened boundary of metal/vacuum/solid-electrolyte from first principles

Tomofumi Tada, Satoshi Watanabe

研究成果: Contribution to journalArticle

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We carried out electronic structure calculations on a Ni/vacuum/ZrO 2 triple phase boundary (TPB) and found that the TPB shows two distinct chemical/physical properties and responses depending on the contact structure between Ni and ZrO2 surfaces. To classify the properties of TPB in a systematic way, we propose a new concept of a chemically softened boundary. In the concept, the highly (poorly) softened boundary shows (i) extremely ordered (disordered) structure at the TPB, (ii) metallic (nonmetallic) density of states induced by Ni atoms at the TPB, and (iii) promotive (capacitive) response in charge redistributions by oxygen removal which mimics the discharge reaction in solid oxide fuel cell (SOFC). On the basis of the above results obtained using a relatively large TPB model which has both the highly and poorly softened boundaries, we propose smaller TPB models composed of a Ni-tip with a pyramidal shape and ZrO2 layers (atomic contact TPB models). S ingle-atom-contact and three-atom-contact: TPBs show chemical/physical properties and responses of poorly and highly softened boundaries, respectively.

元の言語英語
ページ(範囲)17780-17786
ページ数7
ジャーナルJournal of Physical Chemistry C
113
発行部数41
DOI
出版物ステータス出版済み - 11 20 2009
外部発表Yes

All Science Journal Classification (ASJC) codes

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

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