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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Excess Electrons in LiAlH4 Clusters:Implication for Hydrogen Storage
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Excess Electrons in LiAlH4 Clusters:Implication for Hydrogen Storage

机译：LiAlH4团簇中的过量电子：对储氢的影响

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The structures,frontier molecular orbitals,electron populations,stabilization energies,vertical detachment energies,and hydrogen interactions with nearby atoms of the anionic LiAlH4(LAH)clusters and their hydrogenated species are investigated with density functional theory.For the hydrogenated anionic LAH dimers and trimers,there are two states,the dipole-bound state and the surface state.The importance of excess electrons(EE)for hydrogen storage is addressed because of the calculated results.The hydrogen storage capacity of the LAH clusters(diads and triads)is improved with the existence of EE as evidenced by the enhanced weight percent.The head-to-head trimers shrink with the addition of hydrogen atoms because of the strong coupling between the central hydrides and Li cations.Furthermore,the anionic LAH cluster size and the coupling mode between Li~+and the AlH4~-fragment are important factors influencing the hydrogen storage capacity.
机译：利用密度泛函理论研究了阴离子LiAlH4（LAH）团簇及其氢化物种的结构，前沿分子轨道，电子种群，稳定能，垂直离解能以及与邻近原子的氢相互作用。对于氢化阴离子LAH二聚体和三聚体有两个状态，偶极束缚态和表面态。由于计算结果，解决了过量电子（EE）对于储氢的重要性。提高了LAH团簇（双键和三键组）的储氢能力重量百分比的增加证明了EE的存在。由于中心氢化物和Li阳离子之间的强耦合，头对头三聚体随着氢原子的加入而收缩。此外，阴离子LAH簇的大小和耦合Li〜+与AlH4〜碎片之间的模式是影响储氢能力的重要因素。

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