کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7713494 | 1497427 | 2015 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
NaMgH3 a perovskite-type hydride as advanced hydrogen storage systems: Electronic structure features
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
The physical properties of perovskite NaMgH3 has been comprehensively investigated by means of density functional theory. Calculations reveals that NaMgH3 is a wide band gap insulator. The angular momentum projected density of states and the valence electronic charge density explore that the NaMgH3 has high gravimetric and volumetric H densities. The calculated angular momentum projected density of states reveals that the hydrogen posses the highest density among Mg and Na. It has been found that a charge transfer occurs towards H atom. Complex first-order linear optical properties helps to further understand the physical properties of NaMgH3. Analyzing the optical properties reveals the NaMgH3 posses negative uniaxial anisotropy and the optical properties give deep insight into the electronic structure.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 40, Issue 46, 14 December 2015, Pages 16383-16390
Journal: International Journal of Hydrogen Energy - Volume 40, Issue 46, 14 December 2015, Pages 16383-16390
نویسندگان
A.H. Reshak,