Solid-state NMR and thermodynamic investigations on LiBH4LiNH2 system

Combined DFT and geometrical–topological analysis of Li-ion conductivity in complex hydrides

“…9,10 In the system LiBH 4 -LiNH 2 , two complex hydrides are stable at RT, Li 2 (BH 4 )(NH 2 ) and Li 4 (BH 4 )(NH 2 ) 3 , and they exhibit lithiumion conductivities higher than 10 −4 S cm −1 at RT. [10][11][12] Considering the system LiBH 4 -Li 2 NH, Wolczyk et al 9 reported the stability at RT of a novel compound, Li 5 (BH 4 ) 3 NH, that shows a Li-ion conductivity close to 10 −6 S cm −1 at RT.…”

“…We adopted the combination of experimental Solid State NMR with the computational ab initio modeling, namely density functional theory (DFT), to investigate the solid state properties of metal hydrides and borohydrides. 12,24 Herein we aim to correlate ion conductivity with theoretical approaches, including the nudged elastic band (NEB) method, as implemented in various DFT packages, intended for studying energy characteristics of transition states by searching for minimum energy pathways. 14,15 This paper aims to provide a comprehensive study of the Liion transport peculiarities in LiBH 4 LiNH 2 , Li 2 NH, Li 2 BH 4 NH 2 , Li 4 BH 4 (NH 2 ) 3 and Li 5 (BH 4 ) 3 NH complex hydrides, by a combined topological-DFT approach.…”

A Review of the MSCA ITN ECOSTORE—Novel Complex Metal Hydrides for Efficient and Compact Storage of Renewable Energy as Hydrogen and Electricity

“…Lithium imide (Li 2 NH) has been studied extensively as a prospective reversible hydrogen storage material [71,72]. Nearly four decades ago, Boukamp et al [73] reported, for the first time, high Li-ion conductivity in Li 2 NH (>10 −4 S/cm at RT) and since then, it has been reconsidered as a promising solid-state electrolyte in the Li-ion battery.…”

“…The LiBH 4 -LiNH 2 system has been extensively investigated in a wide composition range by means of different synthesis routes (i.e., ball milling, annealing treatment and quenching from liquid phase). Wołczyk et al [71] reported a detailed examination of the phase stability combining experimental techniques, ab initio calculations and CALPHAD assessment to fully determine the equilibrium pseudo-binary LiBH 4 -LiNH 2 phase diagram (Figure 14). In detail, this system consists of two compounds: Li 2 BH 4 NH 2 has been reported to be metastable and Li 4 BH 4 (NH 2 ) 3 presents peritectic melting [71].…”

Hydrogen Storage Properties and Reactive Mechanism of LiBH4/Mg10YNi-H Composite

“…Al 25 and Ni 26 ), and complex hydrides (e.g. LiAlH 4 27 , NaAlH 4 28 , Li 3 AlH 6 29 , Mg(AlH 4 ) 2 30 , LiNH 2 31 and NaNH 2 32 ) were also used to combine with LiBH 4 to form reactive hydride composites.…”