First-principles study of dopant effect on hydrogen oxidation in anode of solid oxide fuel cell

A. M. Iskandarov, T. Tada

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

2 Citations (Scopus)

Abstract

We investigated effect of cation dopants in zirconia on mechanisms of hydrogen oxidation reaction at pore/nickel/dopedzirconia boundary. This study is performed by means of density functional theory simulations. We consider the following trivalent dopants: Y, Sc, Al. According to the calculated energy barriers, hydrogen oxidation at the Y- and Sc-doped boundaries should undergo via "on-boundary" mechanism when water molecule is formed at the immediate proximity of the boundary. However, at Al-doped boundaries, the O spillover mechanism, when water molecule is formed on nickel surface, should become dominant.

Original languageEnglish
Title of host publicationECS Transactions
EditorsT. Kawada, S. C. Singhal
PublisherElectrochemical Society Inc.
Pages1469-1475
Number of pages7
Edition1
ISBN (Electronic)9781607685395
DOIs
Publication statusPublished - May 30 2017
Externally publishedYes
Event15th International Symposium on Solid Oxide Fuel Cells, SOFC 2017 - Hollywood, United States
Duration: Jul 23 2017Jul 28 2017

Publication series

NameECS Transactions
Number1
Volume78
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737

Other

Other15th International Symposium on Solid Oxide Fuel Cells, SOFC 2017
CountryUnited States
CityHollywood
Period7/23/177/28/17

All Science Journal Classification (ASJC) codes

  • Engineering(all)

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    Iskandarov, A. M., & Tada, T. (2017). First-principles study of dopant effect on hydrogen oxidation in anode of solid oxide fuel cell. In T. Kawada, & S. C. Singhal (Eds.), ECS Transactions (1 ed., pp. 1469-1475). (ECS Transactions; Vol. 78, No. 1). Electrochemical Society Inc.. https://doi.org/10.1149/07801.1469ecst