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

Jingxiang Xu, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo

Research output: Chapter in Book/Report/Conference proceedingConference contribution

4 Citations (Scopus)

Abstract

Sintering of Ni particles in the Ni/Y-doped ZrO2 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 ZrO2 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 ZrO2 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 ZrO2 surface is larger than that on the Y-doped ZrO2 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 ZrO2 surface is larger than that on the Y-doped ZrO2 surface. The diffusion of the Ni atom on the Al-doped ZrO2 surface is more difficult than that on the Y-doped ZrO2 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 ZrO2 surface. Thus, the Ni sintering on the Al-doped ZrO2 surface is inhibited compared to that on the Y-doped ZrO2 surface.

Original languageEnglish
Title of host publicationSolid Oxide Fuel Cells 14, SOFC 2015
EditorsK. Eguchi, S. C. Singhal
PublisherElectrochemical Society Inc.
Pages3187-3193
Number of pages7
Edition1
ISBN (Electronic)9781607685395
DOIs
Publication statusPublished - 2015 Jan 1
Event14th International Symposium on Solid Oxide Fuel Cells, SOFC 2015; held as part of the Electrochemical Society, ECS Conference on Electrochemical Energy Conversion and Storage - Glasgow, United Kingdom
Duration: 2015 Jul 262015 Jul 31

Publication series

NameECS Transactions
Number1
Volume68
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737

Other

Other14th International Symposium on Solid Oxide Fuel Cells, SOFC 2015; held as part of the Electrochemical Society, ECS Conference on Electrochemical Energy Conversion and Storage
CountryUnited Kingdom
CityGlasgow
Period15/7/2615/7/31

ASJC Scopus subject areas

  • Engineering(all)

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