کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10155084 | 1666336 | 2019 | 21 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ni catalytic effects for the enhanced hydrogenation properties of Mg17Al12(1â¯1â¯0) surface
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We present hydrogen adsorption properties enhancement for the Ni-adsorbed and -substituted Mg17Al12 (1â¯1â¯0) surfaces. Results show that using density functional theory methods, the effects of Ni addition on the hydrogen storage properties of Mg17Al12 alloy are revealed. Compared with the clean Mg17Al12 (1â¯1â¯0) surfaces, hydrogen atoms and molecules adsorption on the Mg17Al12(1â¯1â¯0)/Ni, Mg16NiAl12(1â¯1â¯0), and Mg15Ni2Al12(1â¯1â¯0) surfaces are significantly improved. In addition, the effects of Ni are also observed in the processes of hydrogen dissociation (diffusion) on (in) the Ni-containing systems. Calculations indicate that molecular hydrogen dissociation on the Mg17Al12 (1â¯1â¯0)/Ni surface is spontaneous. Moreover, the barrier energies of H incorporation from the Ni-containing surfaces into the subsurfaces are much lower than that case of the pure (1â¯1â¯0) surfaces. Ni plays an active role in improving hydrogenation properties and facilitating hydrogen transportation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 464, 15 January 2019, Pages 644-650
Journal: Applied Surface Science - Volume 464, 15 January 2019, Pages 644-650
نویسندگان
Hua Ning, Xingyu Zhou, Ziyan Zhang, Wenzheng Zhou, Jin Guo,