کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1449244 | 988697 | 2007 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A unified approach to the analysis of the chemical bond in hydrides and hydrocarbons
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A unified approach to the analysis of the chemical bond in hydrides and hydrocarbons A unified approach to the analysis of the chemical bond in hydrides and hydrocarbons](/preview/png/1449244.png)
چکیده انگلیسی
Total energy calculation is common in the field of materials science. However, in view of design for hydrogen storage materials, information is still limited about the role of each constituent element in them. In this paper, a unified approach based on the atomization energy concept is proposed for understanding the chemical bond in hydrides without using the standard concept of covalent and ionic bonds. The atomization energies, ÎEH for the hydrogen atom and ÎEM for the metal atom in each hydride, are evaluated using the energy density analysis of the total energy, and an ÎEH vs. ÎEM diagram is constructed. All the hydrides, including complex hydrides and metal hydrides, can be located on this diagram, although there are significant differences in the nature of the chemical bond among them. Also, for hydrocarbons, CmHn, the atomization energy for carbon, ÎEC, increases linearly with the ratio of carbon number to hydrogen number, m/n, while keeping ÎEH constant.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Materialia - Volume 55, Issue 20, December 2007, Pages 6673-6680
Journal: Acta Materialia - Volume 55, Issue 20, December 2007, Pages 6673-6680
نویسندگان
Yoshifumi Shinzato, Hiroshi Yukawa, Masahiko Morinaga, Takeshi Baba, Hiromi Nakai,