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Mg原子修饰的封闭型六硼烷B6H2-6储氢性质的研究
Hydrogen storage of Mg-decorated closo-hexaborate B6H2-6
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摘要: 利用密度泛函理论的方法研究了Mg原子修饰的封闭型六硼烷B6 H2?6吸附氢的性能. Mg可以稳定地结合在B6H2?6上，它可以吸附六个氢分子.电荷转移所导致的Mg周围电场的增强和体系更大的偶极矩使得MgB6H2?6比MgB6H6具有更好的储氢性能，储氢密度达到11.1 wt%，氢分子的平均结合能在0.23 eV/H2至0.34 eV/H2之间.结果表明可以通过控制金属-有机物体系的电荷态来增强电场，进而改善其储氢性能.
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关键词:
- MgB6H62-团簇 /
- 密度泛函理论(DFT) /
- 储氢性能 /
- 电荷态
Abstract: Hydrogen storage capacity of Mg-decorated closo-hexaborate B6H2?6 has been studied using density functional theory. The binding strength of Mg atom is sufficiently large to ensure the stability of MgB6H2?6 . Each Mg atom can adsorb six H2 molecules. Moreover, the larger dipole moment combined with enhanced electrostatic field around the Mg atom originates from the charge transfer from B6H2?6 to Mg, accounting for the higher adsorption capacity of MgB6H2?6 than that of MgB6H6. Hydrogen storage capacity of MgB6H2?6 can be up to 11.1 wt%with an average binding energy between 0.23 eV and 0.34 eV. The electrostatic field around the Mg atom can be enhanced by controlling the charge state of the metal-organic complex, thereby significantly improving the hydrogen adsorption capacity. -
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