Mayenite Electrides and Their Doped Forms for Oxygen Reduction Reaction in Solid Oxide Fuel Cells

Navaratnarajah Kuganathan, Ruslan V. Vovk and Alexander Chroneos
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Navaratnarajah Kuganathan: Department of Materials, Imperial College London, London SW7 2AZ, UK
Ruslan V. Vovk: Physics Department, V. Karazin Kharkiv National University, Svobody Sq. 4, 61077 Kharkiv, Ukraine
Alexander Chroneos: Department of Materials, Imperial College London, London SW7 2AZ, UK

Energies, 2020, vol. 13, issue 18, 1-14

Abstract: The oxygen reduction reaction is an important reaction at the cathode in solid oxide fuel cells. Materials that exhibit high chemical and mechanical stability, high ionic and electronic conductivity, and are non-toxic are of great interest as cathodes for the reduction of oxygen. Here, we use density functional theory simulations to examine the efficacy of 12CaO·7Al 2 O 3 and 12SrO·7Al 2 O 3 electrides and their doped forms for the conversion of O 2 gas to form O 2− in their nanocages via encapsulation. Calculations show that encapsulation is exoergic in the un-doped electrides, and the formation of O 2− is confirmed by the charge analysis. A stronger encapsulation is noted for C12A7 electride than the S12A7 electride. The C12A7 electride doped with B or Ga also exhibits exoergic encapsulation, but its encapsulation energy is slightly lower than that calculated for the un-doped C12A7 electride. There is an enhancement in the encapsulation for the S12A7 electride doped with B compared to its un-doped form. Doping of Ga in S12A7 electride exhibits only a very small change in the encapsulation with respect to its un-doped form. The present results can be of interest in the design of cathode material for solid oxide fuel cells.

Keywords: C12A7; S12A7; fuel cell; reduction; DFT; electride (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2020
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