کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1561344 1513941 2013 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A theoretical evaluation of the effect of interlayer spacing and boron doping on lithium storage in graphite
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
A theoretical evaluation of the effect of interlayer spacing and boron doping on lithium storage in graphite
چکیده انگلیسی

Using first-principles computations, we investigated the effect of the graphite interlayer spacing and substitutional boron doping on the storage capacity of Li ions. We found that increasing the distance between graphite layers only moderately increases the capacity because of a combination of geometric and electronic effects. Doping with boron results in a noticeable increase in the saturation Li intercalation density by about 33.3% at boron contents of BC15 and BC7 with regard to the pristine graphite predicts that the maximum of saturation Li intercalation density locates at around 10 at% of boron content. The electronic structures of Li-intercalated graphite systems were analyzed to explain these effects.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 68, February 2013, Pages 212–217
نویسندگان
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