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Haiping W.,Key Laboratory for Radiation Physics and Technology | Haiping W.,CAEP - China Academy of Engineering Physics | Weidong W.,CAEP - China Academy of Engineering Physics | Tiecheng L.,Key Laboratory for Radiation Physics and Technology | And 7 more authors.
Materials Letters | Year: 2010

Lithium borohydride (LiBH4) films were first fabricated under low hydrogen pressure (5-70 Pa) at ambient temperature by pulsed laser deposition (PLD). The atomistic structures and chemical compositions of the films were investigated. It was found that during the formation process of LiBH4, the intermediate compound Li2B12H12 was formed. As the hydrogen pressure increased up to 70 Pa, the relative weight percent of LiBH4 was over 70 wt.% even at ambient temperature. Moreover, the stress of the films was decreased as the hydrogen pressure increased. © 2009 Elsevier B.V.


Haiping W.,Key Laboratory for Radiation Physics and Technology | Haiping W.,CAEP - China Academy of Engineering Physics | Xuemin W.,CAEP - China Academy of Engineering Physics | Fangfang G.,CAEP - China Academy of Engineering Physics | And 4 more authors.
Physica B: Condensed Matter | Year: 2010

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. © 2010 Elsevier B.V.

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