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Theoretical analysis of oxygen vacancies in layered sodium cobaltate, NaxCoO2-delta

Abstract

Sodium cobaltate with high Na content is a promising thermoelectric material. It has recently been reported that oxygen vacancies can alter the material properties, reducing its figure of merit. However, experimental data concerning the oxygen stoichiometry are contradictory. We therefore studied the formation of oxygen vacancies in NaxCoO2 with first principles calculations, focusing on x = 0.75. We show that a very low oxygen vacancy concentration is expected at the temperatures and partial pressures relevant for applications.

Category

Academic article

Language

English

Author(s)

Affiliation

  • SINTEF Industry / Sustainable Energy Technology
  • University of Milan
  • University of Oslo

Year

2012

Published in

Journal of Physics: Condensed Matter

ISSN

0953-8984

Volume

24

Issue

47

View this publication at Norwegian Research Information Repository