Communication: The Electronic Entropy of Charged Defect Formation and its Impact on Thermochemical Redox Cycles

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Abstract

The ideal material for solar thermochemical water splitting, which has yet to be discovered, must satisfy stringent conditions for the free energy of reduction, including, in particular, a sufficiently large positive contribution from the solid-state entropy. By inverting the commonly used relationship between defect formation energy and defect concentration, it is shown here that charged defect formation causes a large electronic entropy contribution manifesting itself as the temperature dependence of the Fermi level. This result is a general feature of charged defect formation and motivates new materials design principles for solar thermochemical hydrogen production.

Original languageAmerican English
Article numberArticle No. 071101
Number of pages4
JournalThe Journal of Chemical Physics
Volume148
Issue number7
DOIs
StatePublished - 21 Feb 2018

Bibliographical note

Publisher Copyright:
© 2018 Author(s).

NREL Publication Number

  • NREL/JA-5K00-70968

Keywords

  • defect equilibria
  • redox cycles
  • solar thermochemical
  • water splitting

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