کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1625899 1516429 2007 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A new series of high hydrogen content hydrogen-storage materials—A theoretical prediction
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
A new series of high hydrogen content hydrogen-storage materials—A theoretical prediction
چکیده انگلیسی

The structural phase stability of NaBeH3, NaMgH3, and Ca(BH4)2 has been investigated using density-functional projector-augmented-wave method within the generalized-gradient approximation. Among the various structural arrangements used as inputs for the structural optimization calculations, the experimentally known frameworks are successfully reproduced for NaMgH3 and the positional and unit-cell parameters are found to be in good agreement with the experimental finding. The crystal structure of NaBeH3 and Ca(BH4)2 has been predicted. The electronic density of states reveal that all the considered compounds are wide-band-gap insulators.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volumes 446–447, 31 October 2007, Pages 44–47
نویسندگان
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