کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1625955 | 1516429 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study on lithium and magnesium nitrogen hydrides for hydrogen storage
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We have investigated the fundamental properties such as structural stability, heat of formation and electronic structure of lithium and magnesium nitrogen hydrides, LiNH2, Mg(NH2)2 and Li2NH, by means of the first-principles calculations using highly precise all-electron full-potential linear augmented plane wave method. The heats of formation involved in the reactions Li2NH+H2↔LiNH2+LiHLi2NH+H2↔LiNH2+LiH are estimated as −63−63 kJ/mol H2 within generalized gradient approximation and −71−71 kJ/mol H2 within local density approximation. Furthermore, we also obtain heats of formation concerning two elementary reactions given by an ammonia mediated model for H2 desorption mechanism.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volumes 446–447, 31 October 2007, Pages 323–327
Journal: Journal of Alloys and Compounds - Volumes 446–447, 31 October 2007, Pages 323–327
نویسندگان
T. Tsumuraya, T. Shishidou, T. Oguchi,