Theoretical discovery of high capacity hydrogen storage metal tetrahydrides |
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| Affiliation: | 1. School of Materials Science and Engineering, Southwest Petroleum University, Xindu Avenue 8#, Sichuan 610500, China;2. CNBM (Chengdu) Optoelectronic Materials Co., Ltd., Sichuan 610500, China;3. Guangxi Key Laboratory of Information Materials, Guilin University of Electronic Technology, Guilin 541004, China;1. State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu, Sichuan 610500, China;2. School of New Energy and Materials, Southwest Petroleum University, Chengdu, Sichuan 610500, China;3. Library, Southwest Petroleum University, Chengdu, Sichuan 610500, China |
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| Abstract: | Hydrogen energy is attractive energy carrier due to its high energy density, abundant, environmentally friendly and renewable etc. However, the search for the high capacity hydrogen storage material is still a great challenge. In addition, the hydrogen storage materials should have excellent catalytic activity and superior mechanical properties to meet dehydrogenation and transportation. Here, we report on a novel metal tetrahydride that can effectively improve the hydrogen storage capacity. We obtain two novel metal tetrahydrides: TiH4 and VH4 based on the phonon dispersion and thermodynamically, respectively. In particular, those metal tetrahydrides not only exhibit good dehydrogenation behavior but also show superior mechanical properties. We demonstrate that the high hydrogen storage capacity of those tetrahydrides derives from the alternative stacking of metal layer and hydrogen layer. However, the excellent dehydrogenation process is attributed to the van der Waals interaction between hydrogen layers. Finally, the thermodynamic properties of TiH4 and VH4 are discussed. |
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| Keywords: | Hydrogen storage materials Metal tetrahydrides High storage capacity Dehydrogenation Thermodynamic properties |
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