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  5. Electronic and dehydrogenation properties of TiB2 cluster-doped NaAlH4 (101) surface:A first-princip

Electronic and dehydrogenation properties of TiB2 cluster-doped NaAlH4 (101) surface:A first-princip

来源 :第五届世界氢能技术大会(WHTC2013) | 被引量 : 0次 | 上传用户：zjlyqgf888
【摘 要】
：
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 (
【作 者】
：
Chuan Liu Jiali Jiang Shiping Huang 
【机 构】
：
Division of Molecule and Materials Simulation,State Key Laboratory of Organic-Inorganic Composites,B
【出 处】
：
第五届世界氢能技术大会(WHTC2013)
【发表日期】
：
2013年9期
【关键词】
：
Hydrogen storage TiB2 cluster doped NaAlH4 (101) surface Density functional theo 
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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.
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