| 论文标题 |
Tuning hydrogen dissociation behavior of magnesium borohydride (100) surface by transition metal and nonmetal co-substitution |
| 作者 |
Zhen Wu, Luying Zhu, Zaoxiao Zhang, Fusheng Yang, Yuqi Wang |
| 发表/完成日期 |
2018-03-13 |
| 期刊名称 |
Materials Today Communications |
| 期卷 |
15 |
| 相关文章 |
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| 论文简介 |
The influences of transition metal Ni and nonmetal N co-substitution for partial metal Mg and nonmetal B elements on the hydrogen dissociation behavior of Mg(BH4)2 (100) surface are investigated using the first-principles calculations in this work. The calculations results indicate that the co-substitution of Ni + N is a feasible and effective method for reducing the thermal stability and hydrogen dissociation energy, which helps to enhance the dehydrogenation performance of Mg(BH4)2 accordingly. The Ni + N co-substitution causes the hydrogen dissociation energy of the (100) surface to reduce from 2.267 to 1.720 eV/atom because of the co-existence of dual anionic groups NiH6 and NH2. The co-existence breaks stable BH4 group into unstable BH3 or BH2 groups. Besides, the first H atom dissociated from the borohydride (100) surface is shifted from the initial BH bond to a weaker NiH bond with a longer bond length. The shift suggests that the hydrogen dissociation process on the (100) surface is facilitated by the Ni + N co-substitution. |
(创新港)
