Reaction Mechanism Study of LiNH₂BH₃ and (LiH)_n (n = 1-5) Clusters Based on Density Functional Theory.

ABSTRACT: Hydrogen energy is an ideal clean energy source for the future. In the promotion and application of hydrogen energy, the safe and effective storage of hydrogen needs to be addressed. LiNH₂BH₃, as an important hydrogen storage material, can reversibly store hydrogen, but it has the problem of a relatively high hydrogen release temperature. (LiH)_n plays a good regulatory role in the metal-N-H system and plays an important role. Using density functional theory, the reaction mechanism of LiNH₂BH₃ and (LiH)_n (n = 1-5) clusters was theoretically calculated and analyzed. The frontier orbitals of LiNH₂BH₃ (LiAB), LiNH₂BH₃-LiH (Li2AB), and LiNH₂-LiH (Li2A) were compared and analy

SUBMITTER: Dong X 

PROVIDER: S-EPMC11857906 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature