Predicting chemical reaction equilibria in molten carbonate fuel cells via molecular simulations

Jeffrey M. Young, Anirban Mondal, Timothy A. Barckholtz, Gabor Kiss, Lucas Koziol, Athanassios Z. Panagiotopoulos

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


It has been recently suggested that hydroxide ions can be formed in the electrolyte of molten carbonate fuel cells when water vapor is present. The hydroxide can replace carbonate in transporting electrons across the electrolyte, thereby reducing the CO2 separation efficiency of the fuel cell although still producing electricity. In this work, we obtain the equilibrium concentration of hydroxide in five molten alkali carbonate salts from molecular simulations. The results reveal that there can be a substantial amount of hydroxide in the electrolyte at low partial pressures of CO2. In addition, we find that the equilibrium concentration of molecular water dissolved in the electrolyte is over two orders of magnitude higher than that of CO2. Increasing the size and polarizability (or in other words reducing the “hardness”) of the cations present in the electrolyte can reduce the hydroxide fraction, but at the cost of lowering ionic conductivity.

Original languageEnglish (US)
Article numbere16988
JournalAIChE Journal
Issue number3
StatePublished - Mar 2021

All Science Journal Classification (ASJC) codes

  • Biotechnology
  • Environmental Engineering
  • General Chemical Engineering


  • molecular simulation
  • molten carbonate fuel cell
  • reaction equilibrium


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