发布时间：2025-04-30

论文名称：Synergistic effects of Mg and N cosubstitution on enhanced dehydrogenation properties of LiBH4: A first-principles study

发表刊物：The Journal of Physical Chemistry C

摘要：A metal+non-metal (Mg+N) partial co-substitution method for improving the dehydrogenation properties of lithium borohydride (LiBH4), which is a potential solid hydrogen storage material, is proposed. A detailed analysis of the electronic structure, charge density redistribution and dehydrogenation properties reveals that the co-substitution has a more positive effect on several properties, including the thermal stability, hydrogen dissociation energy and dehydrogenation temperature, than the single substitution of Mg or N. When Mg and N are co-doped into LiBH4, its formation enthalpy increases from -0.332 to -0.293 eV·atom-1, and its thermal stability decreases. Moreover, density functional theory calculations of the Mg+N co-substituted system show that its hydrogen dissociation energy is the lowest, and the onset dehydrogenation temperature is reduced to 160.5°C, indicating that Mg+N co-substitution can significantly promote the dehydrogenation thermodynamic performance of LiBH4 materials.

合写作者：Zhuonan Huang, Yuqi Wang*, Di Wang, Fusheng Yang, Zhen Wu, Lan Zheng, et al.

卷号：123

页面范围：1550-1558

是否译文：否

发表时间：2018-12-31