کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5145967 | 1497344 | 2017 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural, electronic and spectral properties referring to hydrogen storage capacity in binary alloy ScBn (n = 1-12) clusters
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Structural, electronic and spectral properties referring to hydrogen storage capacity in binary alloy ScBn (n = 1-12) clusters Structural, electronic and spectral properties referring to hydrogen storage capacity in binary alloy ScBn (n = 1-12) clusters](/preview/png/5145967.png)
چکیده انگلیسی
Based on the DFT calculations within GGA approximation, we have systematically studied the ScBn (n = 1-12) clusters and their hydrogen storage properties. The results show that the maximal adsorption for H2 molecules is ScB7 6H2 structure with the hydrogen storage mass fraction about 9.11%. For ScBn·mH2 clusters as n = 7 or 9-12, the average binding energies between 0.202 and 0.924 eV are suggestively conducive to hydrogen storage. In these medium clusters, the moderate adsorption strength can benefit application of hydrogen energy owning to easily adsorption and dissociation on H2 molecules at room temperature and 1 bar pressure. Furthermore, the absorption spectrum is also investigated from TDDFT calculation. An obvious red-shift of spectral lines at 4.2 eV or 5.6 eV is detected with the increase of number of H2 molecules. It can be regard as 'fingerprint' spectrum in experiment to indicate adsorption capacity of H2 molecules for ScBn·mH2 nanostructures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 42, Issue 33, 17 August 2017, Pages 21086-21095
Journal: International Journal of Hydrogen Energy - Volume 42, Issue 33, 17 August 2017, Pages 21086-21095
نویسندگان
Haishen Huang, Bo Wu, Qinxiang Gao, Ping Li, Xiude Yang,