کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1286410 | 973184 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Effect of Mg-doping on the structural and electronic properties of LiCoO2: A first-principles investigation
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The electronic structures of Mg-doped LiCoO2 have been investigated by the first-principle pseudopotential method. The effect of Mg-doping content on the band structure and structural stability of LiCoO2 is presented. The results obtained via a full relaxation of the crystalline structure show that a rational amount of Mg-doping in LiCoO2 is helpful to enhance its electronic conductivity. However, the doping magnitude should be controlled within 15 mol% of LiCoO2 in order to keep its crystalline structure unchanged. By combining total energy calculations with basic thermodynamics, the average intercalation voltages of this doped system have been predicted.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Power Sources - Volume 171, Issue 2, 27 September 2007, Pages 908–912
Journal: Journal of Power Sources - Volume 171, Issue 2, 27 September 2007, Pages 908–912
نویسندگان
Siqi Shi, Chuying Ouyang, Minsheng Lei, Weihua Tang,