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The crystal structures,electronic and dehydrogenation properties of TiB2 cluster-doped NaAlH4 (101) surface have been investigated by the first principles DFT method.In the TiB2 cluster-doped NaAlH4 (101) surface,a Ti-centered TiB2-Al3H12-AlH4 complex is observed,and the AlH3 and AlH5 units in the TiB2-Al3H12-AlH4 complex favor the first-step decomposition reaction of NaAlH4.