論文

査読有り
2015年

Density functional theory study of dopant effect on sintering in the anode of solid oxide fuel cell

ECS Transactions
  • Jingxiang Xu
  • ,
  • Yuji Higuchi
  • ,
  • Nobuki Ozawa
  • ,
  • Momoji Kubo

68
1
開始ページ
3187
終了ページ
3193
記述言語
英語
掲載種別
研究論文(国際会議プロシーディングス)
DOI
10.1149/06801.3187ecst
出版者・発行元
Electrochemical Society Inc.

Sintering of Ni particles in the Ni/Y-doped ZrO&lt
inf&gt
2&lt
/inf&gt
anode is a major obstacle to the widespread use of solid oxide fuel cell. In this study, we investigated the dopant effect on the diffusion of a Ni atom on the ZrO&lt
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2&lt
/inf&gt
surface with dopants (Y and Al) by density functional theory calculations in order to inhibit the sintering. The most stable adsorption sites of the Ni atom on the Al-doped and Y-doped ZrO&lt
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2&lt
/inf&gt
surfaces are the vicinity of the twofold-coordination oxygen atom and the vicinity of an oxygen vacancy, respectively. It is found that the most stable adsorption energy on the Al-doped ZrO&lt
inf&gt
2&lt
/inf&gt
surface is larger than that on the Y-doped ZrO&lt
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2&lt
/inf&gt
surface. The analysis of diffusion path based on the potential energy surfaces of the Ni atom on the two surfaces shows that the energy barrier for the diffusion of the Ni atom on the Al-doped ZrO&lt
inf&gt
2&lt
/inf&gt
surface is larger than that on the Y-doped ZrO&lt
inf&gt
2&lt
/inf&gt
surface. The diffusion of the Ni atom on the Al-doped ZrO&lt
inf&gt
2&lt
/inf&gt
surface is more difficult than that on the Y-doped ZrO&lt
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2&lt
/inf&gt
surface. This is because the Ni atom strongly bound to the twofold-coordination oxygen atom and the Ni atom is constrained in the Al-doped ZrO&lt
inf&gt
2&lt
/inf&gt
surface. Thus, the Ni sintering on the Al-doped ZrO&lt
inf&gt
2&lt
/inf&gt
surface is inhibited compared to that on the Y-doped ZrO&lt
inf&gt
2&lt
/inf&gt
surface.

リンク情報
DOI
https://doi.org/10.1149/06801.3187ecst

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