发布时间：2025-04-30

论文名称：Tuning hydrogen dissociation behavior of magnesium borohydride (100) surface by transition metal and nonmetal co-substitution

发表刊物：Materials Today Communications

摘要：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.

合写作者：Zhen Wu, Luying Zhu, Zaoxiao Zhang, Fusheng Yang, Yuqi Wang

卷号：15

页面范围：245-253

是否译文：否

发表时间：2018-03-13