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.
|Title of host publication
|Solid Oxide Fuel Cells 14, SOFC 2015
|K. Eguchi, S. C. Singhal
|Electrochemical Society Inc.
|Number of pages
|Published - 2015
|14th 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 2015 → Jul 31 2015
|14th International Symposium on Solid Oxide Fuel Cells, SOFC 2015; held as part of the Electrochemical Society, ECS Conference on Electrochemical Energy Conversion and Storage
|7/26/15 → 7/31/15
ASJC Scopus subject areas
- General Engineering