Systematic modeling for triple phase boundary of Ni/ZrO2 SOFC anode from first principles

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

2 Citations (Scopus)

Abstract

Density functional calculations of Ni/ZrO2 triple phase boundary (TPB) were carried out, and a systematic modeling for atomic TPB model is proposed. Ni-slab based TPB and Ni-cluster based TPB models were constructed according to the systematic modeling and used for electronic structure calculations. It is found that Ni-slab based TPB is more suitable than Ni-cluster based TPB for the reasons that 1) the electronic states of Ni in the Ni-slab based TPB are almost comparable to those of Ni bulk, whereas those in the Ni-cluster based TPB are clearly different from those of Ni bulk, and 2) calculated reaction energies in oxygen spillover with Ni-slab based TPB are almost insensitive to the thickness of Ni-slab, whereas those with Ni-cluster based TPB shows scattered reaction energies depending on the number of Ni atoms in the cluster and the shape of the cluster.

Original languageEnglish
Title of host publicationSolid Oxide Fuel Cells 14, SOFC 2015
EditorsS. C. Singhal, K. Eguchi
PublisherElectrochemical Society Inc.
Pages2875-2885
Number of pages11
Edition1
ISBN (Electronic)9781607685395
DOIs
Publication statusPublished - Jan 1 2015
Externally publishedYes
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: Jul 26 2015Jul 31 2015

Publication series

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

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
Period7/26/157/31/15

All Science Journal Classification (ASJC) codes

  • Engineering(all)

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