Abstract

Millisecond length simulations have been performed to directly calculate accurate ionic conductivities in solid oxide fuel cell (SOFC) electrolyte and cathode materials using adaptive kinetic Monte Carlo (aKMC).

Highlights

  • Due to growing concern about global warming and dwindling supplies of fossil fuels, increasing interest is being directed towards alternative sources of energy

  • We have investigated four solid oxide fuel cell (SOFC) electrolyte materials with the uorite structure: yttria- and calcia-stabilised zirconica (YSZ and calciastabilised zirconia (CSZ) respectively, with dopant concentrations varying from 2–18 mol%) and gadolinium- and samarium doped ceria (GDC and samarium-doped ceria (SDC) respectively, with dopant concentrations varying from 5–25 mol%), and one cathode material with the perovskite structure, strontium-doped LaCoO3 (LSCO, with dopant concentrations varying from 5–80 mol%)

  • The variation of ionic conductivity with dopant concentration follows the same form as experiment

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Summary

Introduction

Due to growing concern about global warming and dwindling supplies of fossil fuels, increasing interest is being directed towards alternative sources of energy. Popular and promising alternatives are fuel cells, and a substantial amount of research and development has been undertaken to improve the materials used in these devices. In solid oxide fuel cells (SOFCs) the oxidant (e.g. air, O2) is reduced at the cathode. The oxide ions produced are transported through the solid electrolyte material, ideally a purely ionic conductor, to the anode where the fuel (e.g. H2, hydrocarbons) is oxidised. Electrons from this process ow from the anode to the cathode, completing the circuit and generating power. Lowering the operating temperature of SOFCs to an intermediate temperature range of 600–800 C is an ongoing area of intense research and many materials have been suggested as suitable electrolytes[1,2,3] and electrodes[4,5,6,7,8,9] for this purpose

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