Density function study of H 2 adsorption on LiB (0 1 0) surface

Abstract

First principles periodic slab calculations based on density functional theory (DFT) have been used to investigate the adsorption of H 2 molecules on LiB (0 1 0) surface. Preferred adsorption sites, adsorption energy and electronic structure of the H 2/LiB(0 1 0) systems were calculated separately. It was found that H 2 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 H 2 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.