Structural Deformations During Cycling of the Conversion Cathode Nanocomposite Based on FeF3

被引：0

作者：

Shapovalov, V. V. ^{[1
]}

Guda, A. A. ^{[1
]}

Pankin, I. A. ^{[1
]}

Pohl, A. ^{[2
]}

Soldatov, A. V. ^{[1
]}

机构：

[1] Southern Fed Univ, Smart Mat Res Inst, Rostov Na Donu, Russia

[2] Karlsruhe Inst Technol, Inst Nanotechnol, Karlsruhe, Germany

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2018年 / 59卷 / 07期

关键词：

iron fluorides; lithium-ion batteries; cathode materials; XRD; XANES; DFT; evolutionary algorithm; METAL FLUORIDE NANOCOMPOSITES; PAIR DISTRIBUTION FUNCTION; TOTAL-ENERGY CALCULATIONS; HIGH-CAPACITY CATHODE; IRON FLUORIDES; ION BATTERIES; LITHIUM; ELECTRODES;

D O I：

10.1134/S0022476618070272

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The data on the dynamics of structural changes in the composite cathode material based on iron(III) fluoride studied by the operando synchrotron X-ray spectroscopy and diffraction combined with the density functional theory (DFT) are reported. Based on the FeF3 structure determined by X-ray crystallography the crystal structure of LixFeF3 for 0 < x < 0.5 is modeled by the geometry optimization. The crystal structure models for 0.5 < x < 1 are predicted using the evolutionary algorithms. The Fe K-edge X-ray absorption spectra are calculated for these models and compared with the experimental data.

引用

页码：1719 / 1725

页数：7

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