Li–Na ternary amidoborane for hydrogen storage: experimental and first-principles study

Electronic structures and dehydrogenation properties of bimetallic amidoboranes

“…Similarly, as for MM 0 AB generally with higher hydrogen content compared to mono-metallic amidoborane, the different metal cations can decrease the barriers between MM 0 H and AB in the corresponding synthesis processes [22]. Bimetallic amidoboranes obtained from recent experiments include NaMg(NH 2 BH 3 ) 3 (SMAB) [23], Na 2 Mg(NH 2 BH 3 ) 4 (DSMAB) [24], Na[Li(NH 2 BH 3 ) 2 ] (SLAB) [25,26], and K 2 Mg(NH 2 BH 3 ) 4 (DKMAB) [21], in which the crystallic structures of DSMAB, DKMAB and SLAB have been confirmed by XRD (X-Ray Diffraction) analysis except SMAB. These MM 0 ABs improve the purity of hydrogen in the product and decrease the initial dehydrogenation temperature compared to monometallic amidoborane.…”

Mono- and Bimetalic Amidoboranes

“…This reaction can be described by an Equation (24) [106]. LiNa(AB) 2 cannot be obtained in reaction 24 in a mechanochemical approach [39].…”

“…Li et al [106] obtained LiNa(AB) 2 by blending LiAB and NaAB in molar ratio 1:1 in THF, and then evaporating the THF solvent. This reaction can be described by an Equation (24) [106].…”

“…Although the SQS approach failed to reproduce an actual crystal structure of LiNa(AB) 2 , it is a very promising method applicable to complex hydrides [106]. Mildly constrained interatomic distances in lithium-sodium amidoborane: N-H: 1.00-1.…”

“…LiNa ( [106] showed a theoretical crystal structure of LiNa(AB) 2 calculated using a quasirandom structure method (SQS). Although the SQS approach failed to reproduce an actual crystal structure of LiNa(AB) 2 , it is a very promising method applicable to complex hydrides [106].…”