Density function study of H2 adsorption on LiB (0Â 1Â 0) surface

First principles periodic slab calculations based on density functional theory (DFT) have been used to investigate the adsorption of H2 molecules on LiB (0 1 0) surface. Preferred adsorption sites, adsorption energy and electronic structure of the H2/LiB(0 1 0) systems were calculated separately. It was found that H2 adsorbed on the Li-B bridge site was more favorable than the other three sites (Li-top, B-top and hollow vertical). The calculated adsorption energy on the Li-B bridge site was 4.076 eV, belonging to a strong chemical adsorption. The nature of H2 adsorbing on the LiB surface was mainly due to the interactions among H 1s, B 2s and B 2p states. On the Li-B bridge site, covalent bonds formed between B and H atoms, while Li and H atoms formed ionic bonds.