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Influence of doping on the electrochemical properties of anatase

Published online by Cambridge University Press:  11 February 2011

Marina V. Koudriachova  and
Simon W. de Leeuw
Marina V. Koudriachova
Affiliation:
Computational Physics, Dept. of Multiscale Physics, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft, the Netherlands
Simon W. de Leeuw
Affiliation:
Computational Physics, Dept. of Multiscale Physics, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft, the Netherlands
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Extract

The effect of substitution on the intercalation properties of anatase-structured titania has been investigated in first principles calculations. Ti4+-ions were substituted by Zr4+, Al3+ and Sc3+ respectively and O2- -ions by N3-. For each compound the open circuit voltage profile (OCV) was calculated and compared to anatase. Lithium intercalation proceeds as in pure anatase through a phase separation into a Li-rich and a Li-poor phase in all cases examined here. The Li-content of the phases depends on the nature of the dopant and its concentration. Substitution by N3--ions does not lead to lower potentials, whereas doping with trivalent Sc3+- and Al3+- ions decreases the intercalation voltage. Substitution by tetravalent Zr4+-ions within the range of solubility does not significantly affect the OCV of anatase. A correlation is observed between the predicted equilibrium voltage and the participation of the Ti4+-ions in accommodating the donated electron density upon lithiation.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 756: Symposia EE/FF – Solid-State Ionics – Materials for Fuel Cells and Fuel Processors , 2002 , EE1.3
Copyright
Copyright © Materials Research Society 2003

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