A theoretical modeling of NaBr(H2)n clusters as a unique approach in hydrogen gas storage

Abstract Adsorption of H 2 molecules on a bed of NaBr unit for the formation of NaBr(H 2 ) n (n = 1-8) aggregates is reported here theoretically. Second-order Moller-Plesset perturbation calculations were carried out using the MP2/aug-cc-pVDZ level for predictions of adsorption energies and Gibbs free energy changes for these aggregates. The NaBr(H 2 ) n aggregates are predicted to steadily increase in H 2 saving capacity and energy efficiency as n increases from 1 to 8, relative to free H 2 molecules under identical conditions. The low activation energies for H 2 desorption from the NaBr(H 2 ) n adducts resulting in high amounts of H 2 molecules desorbed at low temperatures. The Natural Bond Orbital (NBO) calculations were used to investigate the nature of interactions in NaBrH 2(n) complexes. Furthermore, cooperativite effects were investigated for optimized complexes. Results are dealing with diminutive interactions in the NaBr(H 2 ) n complexes. Finally, electronic properties of the NaBr(H 2 ) n clusters were obtained by the Density Of States (DOS) calcalcuation.