کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5145117 | 1497338 | 2017 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First principles study towards the influence of interstitial nitrogen on the hydrogen storage properties of the Mg2Ni (0 1 0) surface
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Doping light elements into Mg-based alloy has been viewed as an effective method for improving the hydrogen storage properties without remarkably reducing hydrogen capacity. The influences of interstitial nitrogen doping on the crystal structure, thermal stability, hydrogen adsorption energy and electronic properties of Mg2Ni (0 1 0) surface were investigated by first principles calculations. The calculation results showed that the addition of interstitial N results in an anisotropic expansion in the crystal structure and a better improvement effect on lowering thermal stability of the Mg2Ni surface than the commonly used transition metal. Three stable sites including the NiNi bridge site, the top sites of Mg and Ni atoms, were determined to take in hydrogen in the pure surface. When the nonmetal N is doped into the pure surface, the number of the stable adsorption sites is increased and the adsorption energy of H in the NiNi bridge site is also increased from â0.9614Â eV for the pure to â0.5441Â eV for the N-doped counterpart. The increases in both the stable adsorption sites and the energy caused by the addition of N indicate that more hydrogen could be adsorbed in the weaker NiH bonds of the N-doped Mg2Ni alloy, thereby improving the hydrogen storage behaviors of Mg-based alloy.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 42, Issue 39, 28 September 2017, Pages 24868-24876
Journal: International Journal of Hydrogen Energy - Volume 42, Issue 39, 28 September 2017, Pages 24868-24876
نویسندگان
Z. Wu, L. Zhu, Z. Zhang, Z. Jiang, F. Yang, Y. Wang,