Full atomistic kinetic Monte Carlo and first principles study on electromotive force of SOFC with direct counting approach

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

Abstract

An extended simulation method for electrochemical systems was proposed based on kinetic Monte Carlo method. The new kinetic Monte Carlo method adopts an open boundary condition for electrochemistry, and therefore the new kinetic Monte Carlo can be executed in a grand canonical ensemble characterized with electrochemical potential. In addition, a direct counting approach was introduced in the new kinetic Monte Carlo to calculate ionic current in the atomistic point of view, which will enable us to design solid oxide fuel cells with an extremely fine view. In this study, the new kinetic Monte Carlo was applied for the calculations of electromotive force of an oxygen concentration cell as the first target. The results on the calculated electromotive force were compared with those given by Nernst's equation for electrode potential and quantitative correspondences were confirmed, which clearly verifies the applicability of the new kinetic Monte Carlo with direct counting approach for electrochemical systems.

Original languageEnglish
Title of host publicationECS Transactions
EditorsT. Kawada, S. C. Singhal
PublisherElectrochemical Society Inc.
Pages2815-2822
Number of pages8
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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