Enhancement of ion conductivity for doped electrolytes in SOFC by MD modeling

Hsin Yi Lai, Yen Hsin Chan, Cha'o Kuang Chen

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


The objective of this paper is to search for new electrolyte materials with high conductivity to work in a middle working temperature range between 673 K and 1073 K for SOFC in order to lower down industrials manufacturing cost (Tucker, 2010). Since Yttria-stabilized zirconia (YSZ) is known as an electrolyte material for Solid Oxide Fuel Cell (SOFC) at high temperature and is relatively low in the middle temperature range, in view of the circumstance, there is a need to search for new electrolyte materials for doping to enhance the Oxygen Ion Conductivity (OIC). In this study Molecular Dynamics (MD) simulation is employed as a tool to search for great doped electrolytes that can enhance the OIC for higher performance numerically. Several new findings are obtained and reported in the context that can be used as standards to be concurrently used for YSZ electrolytes efficiency enhancement. By employing different dopants in combination of Fe2O3, ZnO, MgO, CuO and BaO with YSZ to enhance the ion conductivity of YSZ electrolytes for the middle as well as full-range working temperature for the SOFC. Subsequently, this study is able to conclude with some suitable dopants of Fe2O3 with 8YSZ in the middle working temperature range, which the best OIC is also pointed out.

Original languageEnglish
Pages (from-to)265-272
Number of pages8
JournalComputational Materials Science
Publication statusPublished - 2018 Mar

All Science Journal Classification (ASJC) codes

  • General Computer Science
  • General Chemistry
  • General Materials Science
  • Mechanics of Materials
  • General Physics and Astronomy
  • Computational Mathematics


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