کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8202996 | 1530502 | 2018 | 23 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Two-dimensional MTe2 (M = Co, Fe, Mn, Sc, Ti) transition metal tellurides as sodium ion battery anode materials: Density functional theory calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک و نجوم (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We performed density functional theory calculations to probe sodium adsorption and diffusion properties on two-dimensional (2D) MTe2 (M = Co, Fe, Mn, Sc, Ti) first-row transition metal tellurides, and gauge their potentials as anode materials for sodium-ion batteries (NIBs). In this work, we found that all considered MTe2 possess strong sodium adsorption properties and excellent diffusion kinetics. Moreover, sodium atoms prefer to bind on sites that are farther apart rather than on nearby sites, implying that (1) the sodium clustering is not favored and (2) the large adsorption energies are essentially due to the sodium-MTe2 interaction. We further adopted ab initio random structure search to compute probable stable sodium adsorption configurations, to obtain more accurate capacities and open circuit voltages. The calculated capacities and open circuit voltage are reasonable, and are suitable for anode applications. Our results show that in general, 2D MTe2 sheets have suitable sodium adsorption energies and diffusion barriers, and could be applied as sodium ion battery anode materials.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 382, Issue 38, 29 September 2018, Pages 2781-2786
Journal: Physics Letters A - Volume 382, Issue 38, 29 September 2018, Pages 2781-2786
نویسندگان
Yi-Xuang Li, Darwin Barayang Putungan, Shi-Hsin Lin,