Thermochemical stability of Li–Cu–O ternary compounds stable at room temperature analyzed by experimental and theoretical methods

Maren Lepple; Jochen Rohrer; Robert Adam; Damian M. Cupid; David Rafaja; Karsten Albe; Hans J. Seifert

doi:10.3139/146.111560

Published by De Gruyter October 30, 2017

Thermochemical stability of Li–Cu–O ternary compounds stable at room temperature analyzed by experimental and theoretical methods

Maren Lepple , Jochen Rohrer , Robert Adam , Damian M. Cupid , David Rafaja , Karsten Albe and Hans J. Seifert

From the journal International Journal of Materials Research

https://doi.org/10.3139/146.111560

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Abstract

Compounds in the Li–Cu–O system are of technological interest due to their electrochemical properties which make them attractive as electrode materials, i. e., in future lithium ion batteries. In order to select promising compositions for such applications reliable thermochemical data are a prerequisite. Although various groups have investigated individual ternary phases using different experimental setups, up to now, no systematic study of all relevant phases is available in the literature. In this study, we combine drop solution calorimetry with density function theory calculations to systematically investigate the thermodynamic properties of ternary Li–Cu–O phases. In particular, we present a consistently determined set of enthalpies of formation, Gibbs energies and heat capacities for LiCuO, Li₂CuO₂ and LiCu₂O₂ and compare our results with existing literature.

Keywords: Lithium copper oxide; High-temperature oxide melt solution calorimetry; Density functional theory; Thermodynamics; Lithium ion battery

*Correspondence address, Dr.-Ing. Maren Lepple, Eduard-Zintl-Institute of Inorganic and Physical Chemistry, Technische Universität Darmstadt, Alarich-Weiss-Str. 12, 64287 Darmstadt, Germany, Tel.: +49 06151 1622938, Fax: +49 06151 1622941, E-mail: lepple@ac.chemie.tu-darmstadt.de, Web: http://www.chemie.tu-darmstadt.de/albert/ak_albert/mitarbeiterinnen/index.de.jsp

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Received: 2017-07-11

Accepted: 2017-08-17

Published Online: 2017-10-30

Published in Print: 2017-11-10

Thermochemical stability of Li–Cu–O ternary compounds stable at room temperature analyzed by experimental and theoretical methods

Abstract

References

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