کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1290119 | 973319 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Factors affecting Li mobility in spinel LiMn2O4—A first-principles study by GGA and GGA+U methods
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The structural changes and voltages of LiMn2O4 spinel as a function of lithium content were investigated with density functional theory (DFT) in the generalized gradient approximation (GGA) and in the GGA with Hubbard U correction (GGA+U). The GGA+U approximation can distinguish the charge separation between Mn3+ and Mn4+, which GGA fails to capture. Therefore with this method the effects of local environments on Li diffusion activation energy barriers in the Li-rich phase could be systematically investigated. Our results showed that the different valences states of Mn ions and their arrangement surrounding the lithium ions have a profound effect on the activation barrier of lithium diffusion in the spinel structure.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Power Sources - Volume 195, Issue 15, 1 August 2010, Pages 4971–4976
Journal: Journal of Power Sources - Volume 195, Issue 15, 1 August 2010, Pages 4971–4976
نویسندگان
Bo Xu, Shirley Meng,