First-principles investigation of dehydrogenation of Cu-doped LiBH4

Density function theory calculations have been carried out to investigate the electronic structures of Cu-doped LiBH4 (Cu0, Cu1, Cu2 and Cu3), with the aim to provide new insights into the promoting dehydrogenation performances of LiBH4 modified by Cu. Our results show that Cu doping causes the hydrogen dissociation energy (E-d), the scaled bond order between Li-H (BOsLi-H) and the band gap (E-g) all decrease in the order of Cu0>Cu1>Cu2>Cu3. With Cu addition, the decreased B-H and Li-H interactions, coupled with the appearance of metal-like or metallic nature, may help to destabilize LiBH4, and subsequently improve the dehydrogenation performances of LiBH4.

Automated summary

The density function theory calculations showed that Cu doping decreased the hydrogen dissociation energy, the scaled bond order between Li-H, and the band gap in the order of Cu0>Cu1>Cu2>Cu3. The weakened B-H and Li-H interactions, along with the appearance of metal-like or metallic nature upon Cu addition, may help destabilize LiBH4 and improve its dehydrogenation performances.