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(1 1 0) surface
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ni catalytic effects for the enhanced hydrogenation properties of Mg17Al12(1 1 0) surface
چکیده انگلیسی
We present hydrogen adsorption properties enhancement for the Ni-adsorbed and -substituted Mg17Al12 (1 1 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 (1 1 0) surfaces, hydrogen atoms and molecules adsorption on the Mg17Al12(1 1 0)/Ni, Mg16NiAl12(1 1 0), and Mg15Ni2Al12(1 1 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 (1 1 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 (1 1 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
نویسندگان
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