Ab initio molecular dynamics simulation of oxygen adsorption and electron transfer on SOFC cathode

Shinya Sugiura, Yasushi Shibuta, Kohei Shimamura, Masaaki Misawa, Fuyuki Shimojo, Shu Yamaguchi

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

Abstract

Absorption and subsequent dissociation of oxygen molecules on the cathode surface of the solid oxide fuel cell (SOFC) with various types of vacancy are investigated by the ab initio MD simulation. The oxygen molecule adsorbed on the nickelous oxide (NiO) surface with an oxygen vacancy at the surface layer and that on the surface with a nickel vacancy at the subsurface layer are dissociated. On the other hand, the oxygen molecule adsorbed on the NiO surface with a nickel vacancy at the surface layer and that on the surface with an oxygen vacancy at the subsurface are not dissociated. The change in Mulliken charge of oxygen atoms and connecting nickel atoms during the dissociation is larger during the adsorption.

Original languageEnglish
Title of host publicationSolid Oxide Fuel Cells 14, SOFC 2015
EditorsK. Eguchi, S. C. Singhal
PublisherElectrochemical Society Inc.
Pages3229-3237
Number of pages9
Edition1
ISBN (Electronic)9781607685395
DOIs
Publication statusPublished - 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)1938-5862
ISSN (Electronic)1938-6737

Conference

Conference14th 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

ASJC Scopus subject areas

  • Engineering(all)

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