Abstract Ammonia alane AlH 3 NH 3 (AA) exhibits a high gravimetric hydrogen storage
capacity, with 12.86 wt% H, positioning it as a potential solid hydrogen carrier. It has …

Hydrogen storage: In lithium amidoboranes an initial molecule of H2 is released by the
formation of LiH, followed by a redox reaction of the dihydrogen bond formed between …

The formation of LiNH2BH3 from (LiH) 4 and NH3BH3 and the subsequent dehydrogenation
have been studied computationally at the CCSD (T)/6-311++ G (3d, 2p)//MP2/6-311++ G …

The unified reaction valley approach combined with the local vibrational mode and ring
puckering analysis is applied to investigate the hydrogen evolution from water in the …

The thermochemistry of the formation of Lewis base adducts of BH3 in tetrahydrofuran (THF)
solution and the gas phase and the kinetics of substitution on ammonia borane by …

Knowledge of the relative stabilities of alane (AlH3) complexes with electron donors is
essential for identifying hydrogen storage materials for vehicular applications that can be …

Donor− acceptor complexes of borazine (BZ) and its substituted derivatives with Lewis acids
(A= MCl3, MBr3; M= B, Al, Ga) and Lewis bases (D= NH3, Py) have been theoretically …

Density functional theory calculations at the B3LYP/SVP and B3LYP/6-311G (d) levels were
carried out for a series of XH3B80 complexes with X={N, P, As, B, Al}. To probe the …

A detailed theoretical analysis of the unsaturated adduct pyrrole borane and its
dehydrogenated counterpart has been performed to explore its capabilities towards …

Potential energy surfaces for H2 release from hydrazine interacting with borane, alane,
diborane, dialane and borane–alane were constructed from MP2/aVTZ geometries and zero …