@inproceedings{85f406c8268945e29ebd5f9e98b1a289,
title = "Ab initio molecular dynamics simulation of oxygen adsorption and electron transfer on SOFC cathode",
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.",
author = "Shinya Sugiura and Yasushi Shibuta and Kohei Shimamura and Masaaki Misawa and Fuyuki Shimojo and Shu Yamaguchi",
year = "2015",
doi = "10.1149/06801.3229ecst",
language = "English",
series = "ECS Transactions",
publisher = "Electrochemical Society Inc.",
number = "1",
pages = "3229--3237",
editor = "K. Eguchi and Singhal, {S. C.}",
booktitle = "Solid Oxide Fuel Cells 14, SOFC 2015",
edition = "1",
note = "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 ; Conference date: 26-07-2015 Through 31-07-2015",
}