کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7713861 | 1497437 | 2015 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Two dimetallocenes with vanadium and chromium: Electronic structures and their promising application in hydrogen storage
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Two dimetallocenes with vanadium and chromium: Electronic structures and their promising application in hydrogen storage Two dimetallocenes with vanadium and chromium: Electronic structures and their promising application in hydrogen storage](/preview/png/7713861.png)
چکیده انگلیسی
The hydrogen storage capacities of the two sandwich-type Cp2TM2 [Cp = cyclopentadienyl (C5H5); TM = V or Cr)] dimetallocenes were studied using first-principles calculations. According to the B3PW91 method in density functional theory (DFT), Cp2V2 and Cp2Cr2 could adsorb up to seven and six hydrogen molecules, respectively. The predicted hydrogen storage densities of Cp2V2 and Cp2Cr2 were 5.73 and 4.91 wt%, respectively. Additionally, because hydrogen binding energies bound by Kubas model were 0.39 and 0.43 eV/H2, respectively, both the Cp2V2 and Cp2Cr2 dimetallocenes were proven to be favourable for reversible adsorption and desorption of hydrogen molecules under ambient conditions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 40, Issue 36, 28 September 2015, Pages 12047-12056
Journal: International Journal of Hydrogen Energy - Volume 40, Issue 36, 28 September 2015, Pages 12047-12056
نویسندگان
Yong Meng, Ying Han, Haiyan Zhu, Zhanying Yang, Kaiyuan Shen, Bingbing Suo, Yibo Lei, Gaohong Zhai, Zhenyi Wen,