Theoretical prediction of hydrogen storage on Li-decorated boron nitride atomic chains

Ab initio first-principles calculations were carried out to investigate Li-decorated boron nitride atomic chains (BNACs) for their applications as hydrogen storage materials. We have shown that the interaction between hydrogen molecules and the pristine chains is too weak to be used at room temperature, and the hydrogen adsorption energies and storage capacities can be obviously increased by decorating Li atoms on the ends of the BNACs. Moreover, the bonding energy between Li and BNAC is much greater than the cohesive energy of bulk Li so that the clustering of Li atoms will not occur once Li is bonded with BNAC. Our studies also revealed that the van der Waals interaction plays an important role in the adsorption of the H-2 molecules. Therefore, with two Li atoms binding to each end of the BNACs, the hydrogen storage capacity can reach up to 29.2 wt% theoretically. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4790868]