کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5148234 | 1497386 | 2016 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the hydrogen storage mechanism of the Li-Mg-N-H system
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical study on the hydrogen storage mechanism of the Li-Mg-N-H system Theoretical study on the hydrogen storage mechanism of the Li-Mg-N-H system](/preview/png/5148234.png)
چکیده انگلیسی
The gas-phase reaction mechanism of magnesium amide (Mg(NH2)2) and lithium hydride (LiH) to produce H2 is theoretically investigated using ab initio electronic structure and total energy calculations based on the density functional theory. The reaction with the addition of KH which has been reported to lower the activation energy is also considered. We identify intermediate complexes and transition states in the reaction pathways. Detailed processes are analyzed to show how each reactant (Mg(NH2)2 or LiH) contributes a H atom to produce a H2 molecule and KH induces a modified reaction mechanism with a lower reaction energy.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 41, Issue 39, 19 October 2016, Pages 17506-17510
Journal: International Journal of Hydrogen Energy - Volume 41, Issue 39, 19 October 2016, Pages 17506-17510
نویسندگان
Jong Hyun Jung, Dongwook Kim, Jeongwoon Hwang, Yea-Lee Lee, Jisoon Ihm,