Boron-doped hydrogenated Al₃ clusters: A material for hydrogen storage

The energetic and structural stabilities of Al₃BH_2n (n = 0–6) clusters are investigated using ab initio calculations. Structural isomers are found using the stochastic search method to search for minima structures, followed by B3LYP optimizations; single-point CCSD(T) calculations are performed to compute relative energies. Chemical bonding analysis is also performed using the adaptive natural density partitioning method to investigate the chemical bonding in the clusters and to elucidate their structural evolution. Our results and analyses indicate that the stability of the boron-doped hydrogenated Al₃ clusters increases as more hydrogen molecules are adsorbed, whereas the H₂ loss energy decreases. The results are in good agreement with available theoretical findings. - Highlights: • The boron-doped hydrogenated Al₃ clusters are generated using stochastic search method. • The energetic and structural stabilities are investigated in detail. • The chemical bonding analysis is performed by using AdNDP analysis. • The doping by boron allows development of better aluminum-based metal hydrides.