کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7719068 | 1497492 | 2014 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio study of effects of Al and Y co-doping on destabilizing of MgH2
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Ab initio study of effects of Al and Y co-doping on destabilizing of MgH2 Ab initio study of effects of Al and Y co-doping on destabilizing of MgH2](/preview/png/7719068.png)
چکیده انگلیسی
First-principles calculations based on density functional theory (DFT) were performed to study the destabilizing mechanism of co-doped MgH2 with Al and Y. From the minimization of total electronic energy, the preferential positions of dopants are determined. The calculated formation enthalpy and substitution enthalpy show that incorporation of Al combined with Y atoms into MgH2 is energetically favorable relative to Al doping alone. Due to strong interaction of the dopant Y with Mg and Al, the hydrogen dissociation energy and the dehydrogenation enthalpy are both reduced, indicating that the synergetic effect of Al and Y on destabilizing the MgH2 is superior to that of Al doping. The electronic structures show that the breakage of Mg-H bond is much easier in co-doped case, because of the conduction band shift below the Fermi level and the hybridization of dopants with Mg atoms, which effectively decrease the hybridization between Mg and H.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 39, Issue 17, 5 June 2014, Pages 9254-9261
Journal: International Journal of Hydrogen Energy - Volume 39, Issue 17, 5 June 2014, Pages 9254-9261
نویسندگان
Si-Chen Zhou, Rong-Kai Pan, Tao-Peng Luo, Dong-Hai Wu, Liu-Ting Wei, Bi-Yu Tang,