Structural properties and energetics of Li2FeSiO4 polymorphs and their delithiated products from first-principles

P. Zhang; C. H. Hu; S. Q. Wu; Z. Z. Zhu; Y. Yang

doi:10.1039/C2CP40811B

Structural properties and energetics of Li₂FeSiO₄ polymorphs and their delithiated products from first-principles†

P. Zhang,^a C. H. Hu,^a S. Q. Wu,*^a Z. Z. Zhu*^ab and Y. Yang^c

* Corresponding authors

^a Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005, China
E-mail: zzhu@xmu.edu.cn, wsq@xmu.edu.cn

^b Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, China

^c State Key Lab for Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, China

Abstract

Structural properties, thermodynamic stability and delithiation process for Li₂FeSiO₄ polymorphs are investigated by using density functional theory (DFT) within the DFT + U framework. Three Li₂FeSiO₄ polymorphs crystallizing in space group Pmn2₁, P2₁/n, and Pmnb have been considered. The investigations demonstrate that the strong Si–O bonds remain almost unchanged during the lithiation–delithiation process for all the polymorphs, which contribute significantly to the structural stability. On the other hand, the differences in local environment around FeO₄ tetrahedra will be translated into varying degrees of distortion, which shows a significant influence on the structural stability and average voltages. The average voltages obtained here are in good agreement with the experimental values. Furthermore, the possibility of extracting more than one lithium ions per formula unit from Li₂FeSiO₄ of P2₁/n is also discussed.

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DOI: https://doi.org/10.1039/C2CP40811B
Article type: Paper
Submitted: 10 Jan 2012
Accepted: 15 Mar 2012
First published: 15 Mar 2012

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Phys. Chem. Chem. Phys., 2012,14, 7346-7351

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Structural properties and energetics of Li₂FeSiO₄ polymorphs and their delithiated products from first-principles

P. Zhang, C. H. Hu, S. Q. Wu, Z. Z. Zhu and Y. Yang, Phys. Chem. Chem. Phys., 2012, 14, 7346 DOI: 10.1039/C2CP40811B

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Physical Chemistry Chemical Physics

Structural properties and energetics of Li₂FeSiO₄ polymorphs and their delithiated products from first-principles†

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Structural properties and energetics of Li₂FeSiO₄ polymorphs and their delithiated products from first-principles

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Physical Chemistry Chemical Physics