کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1296546 1498342 2010 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural, electronic and Li diffusion properties of LiFeSO4F
موضوعات مرتبط
مهندسی و علوم پایه شیمی الکتروشیمی
پیش نمایش صفحه اول مقاله
Structural, electronic and Li diffusion properties of LiFeSO4F
چکیده انگلیسی

The structural, electronic and Li diffusion properties of LiFeSO4F were analyzed by first-principles calculation under the DFT + U framework. The difference of the calculated lattice parameters and the reported data is within 3%. The redox potential of Fe2+/Fe3+ versus Li metal is 3.7 V, and phase separation of LiFeSO4F and FeSO4F is expected during Li extraction. Pure LiFeSO4F is an insulator with a band gap of 3.6 eV, while the band gap in the partially delithiated form Li1 − xFeSO4F is obviously smaller. A very low Li migration energy of 0.3 eV is required in the partially delithiated form Li1 − xFeSO4F, and the diffusion coefficient is estimated to be about 1.6 ⁎ 10−7 cm2 s−1.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Ionics - Volume 181, Issues 25–26, 26 August 2010, Pages 1209–1213
نویسندگان
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