发布时间：2025-04-30

论文名称：Influence of transition metals Fe, Co, Ni, Cu and Ti on the dehydrogenation characteristics of LiBH4: A first-principles investigation

发表刊物：Computational and Theoretical Chemistry

摘要：LiBH4 is among a few chemicals with the highest hydrogen storage capacities. In this paper, the crystal structure,
electronic structure and dehydrogenation properties of both pure and transition metal (TM=Fe, Co, Ni, Cu and
Ti)-modified LiBH4 were investigated by using first-principles calculations based on density functional theory.
According to the computing results, the occupation energies of TM-doped LiBH4 suggest that the metal atoms
prefer to occupy interstitial sites rather than substitute a Li atom site. Meanwhile, the calculation results show
that the TM-modified LiBH4 could have decreased stability and that all the TM substitutions may kinetically
favour H-desorption, due to the decrease in hydrogen removal energy during the H atom release process from the
bulk. The electronic structure further proves that the TM modification tends to weaken the BeH bonding interaction,
and that Ti-doped LiBH4 has a good dehydrogenation performance, which is also confirmed by the
reported experimental results.

合写作者：Zhuonan Huang, Yuqi Wang*, Di Wang, Fusheng Yang, Zhen Wu, Zaoxiao Zhang

卷号：1133

页面范围：33-39

是否译文：否

发表时间：2018-06-01