Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 27, 2011
Previous Article Next Article

Benefits of N for O substitution in polyoxoanionic electrode materials: a first principles investigation of the electrochemical properties of Li2FeSiO4yNy (y = 0, 0.5, 1)

Author affiliations

Abstract

First principles calculations have been used to investigate the effect of N for O substitution on the electrochemical properties of Li2FeSiO4. Within the Li2FeSiO4 structure, hypothetical models of the N-substituted Li2FeSiO3N and Li2FeSiO3.5N0.5 have been analyzed. The computational results indicate that the lithium deinsertion voltage associated to the Fe3+/Fe4+ redox couple can be decreased by N substitution (4.86 V in Li2FeSiO4, 4.7 V in Li2FeSiO3.5N0.5 and 4.1 V in Li2FeSiO3N). The high theoretical specific capacity of Li2FeSiO4 (330 mA h g−1) could be retained in N-substituted silicates thanks to the oxidation of N3− anions. The redox activity of N ions is observed in a voltage range of ca. 3.5–4.2 V. In the light of the potential benefits of N substitution for O experimental work is encouraged, in particular to investigate the reversibility and overpotential of the N redox reaction.

Graphical abstract: Benefits of N for O substitution in polyoxoanionic electrode materials: a first principles investigation of the electrochemical properties of Li2FeSiO4−yNy (y = 0, 0.5, 1)

Back to tab navigation

Supplementary files

Article information


Submitted
03 Dec 2010
Accepted
10 Feb 2011
First published
07 Mar 2011

J. Mater. Chem., 2011,21, 10026-10034
Article type
Paper

Benefits of N for O substitution in polyoxoanionic electrode materials: a first principles investigation of the electrochemical properties of Li2FeSiO4yNy (y = 0, 0.5, 1)

M. Armand and M. E. Arroyo y de Dompablo, J. Mater. Chem., 2011, 21, 10026
DOI: 10.1039/C0JM04216A

Search articles by author

Spotlight

Advertisements